N-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide

C28H33N5O5S — CID 118223637

IUPACN-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccccc3)nc3cccc(C(=O)N4CCS(O)(O)CC4)c32)C1
InChIInChI=1S/C28H33N5O5S/c1-2-24(34)32-14-7-6-11-21(19-32)33-25-22(27(36)31-15-17-39(37,38)18-16-31)12-8-13-23(25)29-28(33)30-26(35)20-9-4-3-5-10-20/h2-5,8-10,12-13,21,37-38H,1,6-7,11,14-19H2,(H,29,30,35)
InChIKeyVUPSIHFPJWMETN-UHFFFAOYSA-N
MW551.67 g/mol
LogP4.23
Rot. Bonds5

About N-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide

N-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide (PubChem CID 118223637) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide
PubChem CID118223637
Molecular FormulaC28H33N5O5S
Molecular Weight551.67 g/mol
Exact Mass551.22
IUPAC NameN-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccccc3)nc3cccc(C(=O)N4CCS(O)(O)CC4)c32)C1
InChIInChI=1S/C28H33N5O5S/c1-2-24(34)32-14-7-6-11-21(19-32)33-25-22(27(36)31-15-17-39(37,38)18-16-31)12-8-13-23(25)29-28(33)30-26(35)20-9-4-3-5-10-20/h2-5,8-10,12-13,21,37-38H,1,6-7,11,14-19H2,(H,29,30,35)
InChIKeyVUPSIHFPJWMETN-UHFFFAOYSA-N
XLogP4.23
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]benzamide
CID 118223783
N-[1-[(3R)-1-prop-2-enoylazepan-3-yl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazol-2-yl]benzamide
CID 126732330
N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118223719
N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide
CID 135157934
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide
CID 123539475
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-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-4-(prop-2-enoylamino)thiophene-2-carboxamide
CID 169308259
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-[4-chloro-7,7-difluoro-9-methyl-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,8-dihydroimidazo[4,5-h][1,5]benzoxazepin-2-yl]benzamide
CID 118400789
2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide
CID 123194949
N-[1-[(3R)-1-but-2-enoylazepan-3-yl]-7-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 154069981
N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 72703988

Frequently Asked Questions

What is the IUPAC name of N-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of N-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide (CID 118223637) is N-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide is C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccccc3)nc3cccc(C(=O)N4CCS(O)(O)CC4)c32)C1.
What is the InChIKey of N-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide?
The InChIKey is VUPSIHFPJWMETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-2-24(34)32-14-7-6-11-21(19-32)33-25-22(27(36)31-15-17-39(37,38)18-16-31)12-8-13-23(25)29-28(33)30-26(35)20-9-4-3-5-10-20/h2-5,8-10,12-13,21,37-38H,1,6-7,11,14-19H2,(H,29,30,35).
What are the key properties of N-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide?
N-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide has a molecular weight of 551.67 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 118223637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).