3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide

C39H49N5O6S2 — CID 143897417

IUPAC3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide
SMILESCCCCC/C=C\C1CC1C(=O)NS(=O)(=O)C1(C)CC1.NC(=O)C1CCCN1C(=O)CNc1ccc2ccccc2c1.O=c1[nH]c2ccccc2s1
InChIInChI=1S/C17H19N3O2.C15H25NO3S.C7H5NOS/c18-17(22)15-6-3-9-20(15)16(21)11-19-14-8-7-12-4-1-2-5-13(12)10-14;1-3-4-5-6-7-8-12-11-13(12)14(17)16-20(18,19)15(2)9-10-15;9-7-8-5-3-1-2-4-6(5)10-7/h1-2,4-5,7-8,10,15,19H,3,6,9,11H2,(H2,18,22);7-8,12-13H,3-6,9-11H2,1-2H3,(H,16,17);1-4H,(H,8,9)/b;8-7-;
InChIKeyQDVHJPWGGXVSKT-HXIBTQJOSA-N
MW747.98 g/mol
LogP6.08
Rot. Bonds12

About 3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide

3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 143897417) has the molecular formula C39H49N5O6S2 and a molecular weight of 747.98 g/mol. Its IUPAC name is 3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID143897417
Molecular FormulaC39H49N5O6S2
Molecular Weight747.98 g/mol
Exact Mass747.31
IUPAC Name3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide
SMILESCCCCC/C=C\C1CC1C(=O)NS(=O)(=O)C1(C)CC1.NC(=O)C1CCCN1C(=O)CNc1ccc2ccccc2c1.O=c1[nH]c2ccccc2s1
InChIInChI=1S/C17H19N3O2.C15H25NO3S.C7H5NOS/c18-17(22)15-6-3-9-20(15)16(21)11-19-14-8-7-12-4-1-2-5-13(12)10-14;1-3-4-5-6-7-8-12-11-13(12)14(17)16-20(18,19)15(2)9-10-15;9-7-8-5-3-1-2-4-6(5)10-7/h1-2,4-5,7-8,10,15,19H,3,6,9,11H2,(H2,18,22);7-8,12-13H,3-6,9-11H2,1-2H3,(H,16,17);1-4H,(H,8,9)/b;8-7-;
InChIKeyQDVHJPWGGXVSKT-HXIBTQJOSA-N
XLogP6.08
TPSA171.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.98
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 143897432
3H-1,3-benzothiazol-2-one;1-[2-(3,4-difluoroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897269
3H-1,3-benzothiazol-2-one;1-[2-(3,4-dichloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897257
1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzothiazol-2-one;N-cyclopropyloxy-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;sulfur monoxide
CID 143897609
3H-1,3-benzothiazol-2-one;1-[2-(3-chloroanilino)acetyl]pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897354
1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;3H-1,3-benzoxazol-2-one;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143898066
(2S)-1-[(Z,2S)-2-(3-fluoroanilino)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831499
(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-(pyridin-2-ylamino)non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831513
(2S)-1-[(Z,2S)-9-[(1S,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[4-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
CID 70831628
trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 70831485
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-N-cyclopropylsulfonyl-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxamide;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
CID 143897915
7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
CID 143897778

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of 3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide (CID 143897417) is 3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide is CCCCC/C=C\C1CC1C(=O)NS(=O)(=O)C1(C)CC1.NC(=O)C1CCCN1C(=O)CNc1ccc2ccccc2c1.O=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is QDVHJPWGGXVSKT-HXIBTQJOSA-N. The full InChI is InChI=1S/C17H19N3O2.C15H25NO3S.C7H5NOS/c18-17(22)15-6-3-9-20(15)16(21)11-19-14-8-7-12-4-1-2-5-13(12)10-14;1-3-4-5-6-7-8-12-11-13(12)14(17)16-20(18,19)15(2)9-10-15;9-7-8-5-3-1-2-4-6(5)10-7/h1-2,4-5,7-8,10,15,19H,3,6,9,11H2,(H2,18,22);7-8,12-13H,3-6,9-11H2,1-2H3,(H,16,17);1-4H,(H,8,9)/b;8-7-;.
What are the key properties of 3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide?
3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 747.98 g/mol, XLogP of 6.08, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazol-2-one;2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;1-[2-(naphthalen-2-ylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143897417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).