N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide

C31H37N5O2S — CID 134277763

IUPACN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide
SMILESC#Cc1ccc(C(=O)Nc2nc3cc(CN[C@@H](C)C(C)(C)C)ccc3n2C2CC3(CCN(C(=O)C=C)C3)C2)s1
InChIInChI=1S/C31H37N5O2S/c1-7-23-10-12-26(39-23)28(38)34-29-33-24-15-21(18-32-20(3)30(4,5)6)9-11-25(24)36(29)22-16-31(17-22)13-14-35(19-31)27(37)8-2/h1,8-12,15,20,22,32H,2,13-14,16-19H2,3-6H3,(H,33,34,38)/t20-,22?,31?/m0/s1
InChIKeyJWCAOJUUMHNEDQ-MPSYNJGHSA-N
MW543.74 g/mol
LogP5.60
Rot. Bonds7

About N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide

N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide (PubChem CID 134277763) has the molecular formula C31H37N5O2S and a molecular weight of 543.74 g/mol. Its IUPAC name is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide
PubChem CID134277763
Molecular FormulaC31H37N5O2S
Molecular Weight543.74 g/mol
Exact Mass543.27
IUPAC NameN-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide
SMILESC#Cc1ccc(C(=O)Nc2nc3cc(CN[C@@H](C)C(C)(C)C)ccc3n2C2CC3(CCN(C(=O)C=C)C3)C2)s1
InChIInChI=1S/C31H37N5O2S/c1-7-23-10-12-26(39-23)28(38)34-29-33-24-15-21(18-32-20(3)30(4,5)6)9-11-25(24)36(29)22-16-31(17-22)13-14-35(19-31)27(37)8-2/h1,8-12,15,20,22,32H,2,13-14,16-19H2,3-6H3,(H,33,34,38)/t20-,22?,31?/m0/s1
InChIKeyJWCAOJUUMHNEDQ-MPSYNJGHSA-N
XLogP5.60
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide?
The IUPAC name of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide (CID 134277763) is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide?
The canonical SMILES for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide is C#Cc1ccc(C(=O)Nc2nc3cc(CN[C@@H](C)C(C)(C)C)ccc3n2C2CC3(CCN(C(=O)C=C)C3)C2)s1.
What is the InChIKey of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide?
The InChIKey is JWCAOJUUMHNEDQ-MPSYNJGHSA-N. The full InChI is InChI=1S/C31H37N5O2S/c1-7-23-10-12-26(39-23)28(38)34-29-33-24-15-21(18-32-20(3)30(4,5)6)9-11-25(24)36(29)22-16-31(17-22)13-14-35(19-31)27(37)8-2/h1,8-12,15,20,22,32H,2,13-14,16-19H2,3-6H3,(H,33,34,38)/t20-,22?,31?/m0/s1.
What are the key properties of N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide?
N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide has a molecular weight of 543.74 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-ethynylthiophene-2-carboxamide is sourced from PubChem (CID 134277763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).