2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol

C25H41N5O3S — CID 170582577

IUPAC2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol
SMILESCC.CO.COc1ccc2sc(C3CCCN3C(=O)C(C(C)C)N(N)/C=C(\N)C3CC3)nc2c1
InChIInChI=1S/C22H31N5O2S.C2H6.CH4O/c1-13(2)20(27(24)12-16(23)14-6-7-14)22(28)26-10-4-5-18(26)21-25-17-11-15(29-3)8-9-19(17)30-21;2*1-2/h8-9,11-14,18,20H,4-7,10,23-24H2,1-3H3;1-2H3;2H,1H3/b16-12-;;
InChIKeyREMAVUQITBZQBI-DAANKRAASA-N
MW491.70 g/mol
LogP4.01
Rot. Bonds7

About 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol

2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol (PubChem CID 170582577) has the molecular formula C25H41N5O3S and a molecular weight of 491.70 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol.

Molecular Properties

Compound Name2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol
PubChem CID170582577
Molecular FormulaC25H41N5O3S
Molecular Weight491.70 g/mol
Exact Mass491.29
IUPAC Name2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol
SMILESCC.CO.COc1ccc2sc(C3CCCN3C(=O)C(C(C)C)N(N)/C=C(\N)C3CC3)nc2c1
InChIInChI=1S/C22H31N5O2S.C2H6.CH4O/c1-13(2)20(27(24)12-16(23)14-6-7-14)22(28)26-10-4-5-18(26)21-25-17-11-15(29-3)8-9-19(17)30-21;2*1-2/h8-9,11-14,18,20H,4-7,10,23-24H2,1-3H3;1-2H3;2H,1H3/b16-12-;;
InChIKeyREMAVUQITBZQBI-DAANKRAASA-N
XLogP4.01
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane
CID 170582610
(Z)-2-amino-3-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]prop-2-enal
CID 170582543
(Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one
CID 170424045
(Z)-3-amino-4-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclopropylidene-3-methylbutan-2-yl]amino]but-3-en-2-one;uranium
CID 170582515
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
(2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 95319213
(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 31790982
N-[1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]cyclopropanecarboxamide
CID 163346079
[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 124839142
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
(Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole
CID 170582523
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 18097462

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol?
The IUPAC name of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol (CID 170582577) is 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol.
What is the SMILES notation for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol?
The canonical SMILES for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol is CC.CO.COc1ccc2sc(C3CCCN3C(=O)C(C(C)C)N(N)/C=C(\N)C3CC3)nc2c1.
What is the InChIKey of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol?
The InChIKey is REMAVUQITBZQBI-DAANKRAASA-N. The full InChI is InChI=1S/C22H31N5O2S.C2H6.CH4O/c1-13(2)20(27(24)12-16(23)14-6-7-14)22(28)26-10-4-5-18(26)21-25-17-11-15(29-3)8-9-19(17)30-21;2*1-2/h8-9,11-14,18,20H,4-7,10,23-24H2,1-3H3;1-2H3;2H,1H3/b16-12-;;.
What are the key properties of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol?
2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol has a molecular weight of 491.70 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol is sourced from PubChem (CID 170582577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).