1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide

C26H29N3O5S2 — CID 154668167

IUPAC1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide
SMILESCS(=O)(=C1CC1)n1ccc(C(=O)NCC(=O)Cc2nc(-c3cccc(OC[C@@H]4CCOC4)c3)cs2)c1
InChIInChI=1S/C26H29N3O5S2/c1-36(32,23-5-6-23)29-9-7-20(14-29)26(31)27-13-21(30)12-25-28-24(17-35-25)19-3-2-4-22(11-19)34-16-18-8-10-33-15-18/h2-4,7,9,11,14,17-18H,5-6,8,10,12-13,15-16H2,1H3,(H,27,31)/t18-,36?/m1/s1
InChIKeyRAYOASVDHIKYOK-CUQPBNISSA-N
MW527.67 g/mol
LogP3.21
Rot. Bonds10

About 1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide

1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide (PubChem CID 154668167) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide
PubChem CID154668167
Molecular FormulaC26H29N3O5S2
Molecular Weight527.67 g/mol
Exact Mass527.15
IUPAC Name1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide
SMILESCS(=O)(=C1CC1)n1ccc(C(=O)NCC(=O)Cc2nc(-c3cccc(OC[C@@H]4CCOC4)c3)cs2)c1
InChIInChI=1S/C26H29N3O5S2/c1-36(32,23-5-6-23)29-9-7-20(14-29)26(31)27-13-21(30)12-25-28-24(17-35-25)19-3-2-4-22(11-19)34-16-18-8-10-33-15-18/h2-4,7,9,11,14,17-18H,5-6,8,10,12-13,15-16H2,1H3,(H,27,31)/t18-,36?/m1/s1
InChIKeyRAYOASVDHIKYOK-CUQPBNISSA-N
XLogP3.21
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154668170
2-amino-N-[4-[3-(oxolan-3-ylmethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 154668811
3-methylsulfonyl-N-[2-oxo-3-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propyl]benzamide
CID 159737343
1-methylsulfonyl-N-[2-oxo-2-[[4-[3-(pyridin-4-ylmethoxy)phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154669340
3-methylsulfonyl-N-[2-oxo-3-[4-[3-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]propyl]benzamide
CID 160842834
5-chloro-N-[3-[4-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 164980347
N-[[2-(3-cyclopropyloxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 156818219
N-[2-[[4-[3-(4-hydroxyoxan-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154669859
2-[methyl-[4-[3-[2-[3-[(5-methyl-1-methylsulfonylpyrrole-3-carbonyl)amino]-2-oxopropyl]-1,3-thiazol-4-yl]phenyl]-2-pyridinyl]amino]acetic acid
CID 165105991
N-[2-[[4-[3-[(3S)-3-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154667879
5-methyl-N-[3-[4-[3-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]-2-oxopropyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 164997291
N-[2-cyclobutylidene-2-[[4-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-methylpyrrole-3-carboxamide;ethane
CID 154669914

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide (CID 154668167) is 1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide is CS(=O)(=C1CC1)n1ccc(C(=O)NCC(=O)Cc2nc(-c3cccc(OC[C@@H]4CCOC4)c3)cs2)c1.
What is the InChIKey of 1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide?
The InChIKey is RAYOASVDHIKYOK-CUQPBNISSA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-36(32,23-5-6-23)29-9-7-20(14-29)26(31)27-13-21(30)12-25-28-24(17-35-25)19-3-2-4-22(11-19)34-16-18-8-10-33-15-18/h2-4,7,9,11,14,17-18H,5-6,8,10,12-13,15-16H2,1H3,(H,27,31)/t18-,36?/m1/s1.
What are the key properties of 1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide?
1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylidene-methyl-oxo-λ6-sulfanyl)-N-[2-oxo-3-[4-[3-[[(3R)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]propyl]pyrrole-3-carboxamide is sourced from PubChem (CID 154668167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).