N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide

C25H27N5O3S — CID 169308259

IUPACN-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide
SMILESC=CC(=O)Nc1csc(C(=O)Nc2nc3cccc(C)c3n2[C@@H]2CCCCN(C(=O)C=C)C2)c1
InChIInChI=1S/C25H27N5O3S/c1-4-21(31)26-17-13-20(34-15-17)24(33)28-25-27-19-11-8-9-16(3)23(19)30(25)18-10-6-7-12-29(14-18)22(32)5-2/h4-5,8-9,11,13,15,18H,1-2,6-7,10,12,14H2,3H3,(H,26,31)(H,27,28,33)/t18-/m1/s1
InChIKeyZDACFPOHKMVJKX-GOSISDBHSA-N
MW477.59 g/mol
LogP4.52
Rot. Bonds6

About N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide

N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide (PubChem CID 169308259) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide
PubChem CID169308259
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide
SMILESC=CC(=O)Nc1csc(C(=O)Nc2nc3cccc(C)c3n2[C@@H]2CCCCN(C(=O)C=C)C2)c1
InChIInChI=1S/C25H27N5O3S/c1-4-21(31)26-17-13-20(34-15-17)24(33)28-25-27-19-11-8-9-16(3)23(19)30(25)18-10-6-7-12-29(14-18)22(32)5-2/h4-5,8-9,11,13,15,18H,1-2,6-7,10,12,14H2,3H3,(H,26,31)(H,27,28,33)/t18-/m1/s1
InChIKeyZDACFPOHKMVJKX-GOSISDBHSA-N
XLogP4.52
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide
CID 169308246
N-[7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]benzamide
CID 118223783
N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223719
4-methyl-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440943
3-methyl-N-[1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
CID 123519399
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide
CID 123539475
N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 154069981
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyrazine-2-carboxamide
CID 123575324
N-[7-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 129290612
N-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide
CID 118223637
N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-3-(prop-2-enoylamino)-5-pyridin-4-ylthiophene-2-carboxamide
CID 169308267
2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide
CID 123194949

Frequently Asked Questions

What is the IUPAC name of N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide?
The IUPAC name of N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide (CID 169308259) is N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide?
The canonical SMILES for N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide is C=CC(=O)Nc1csc(C(=O)Nc2nc3cccc(C)c3n2[C@@H]2CCCCN(C(=O)C=C)C2)c1.
What is the InChIKey of N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide?
The InChIKey is ZDACFPOHKMVJKX-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-4-21(31)26-17-13-20(34-15-17)24(33)28-25-27-19-11-8-9-16(3)23(19)30(25)18-10-6-7-12-29(14-18)22(32)5-2/h4-5,8-9,11,13,15,18H,1-2,6-7,10,12,14H2,3H3,(H,26,31)(H,27,28,33)/t18-/m1/s1.
What are the key properties of N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide?
N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide is sourced from PubChem (CID 169308259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).