N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide

C19H19N5O4S — CID 39348286

IUPACN-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19N5O4S/c25-17(24-18-22-15-6-1-2-7-16(15)23-18)12-4-3-5-13(10-12)20-19(26)21-14-8-9-29(27,28)11-14/h1-7,10,14H,8-9,11H2,(H2,20,21,26)(H2,22,23,24,25)/t14-/m1/s1
InChIKeyVRZVSYPVHGOZKH-CQSZACIVSA-N
MW413.46 g/mol
LogP2.12
Rot. Bonds4

About N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide

N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide (PubChem CID 39348286) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
PubChem CID39348286
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC NameN-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19N5O4S/c25-17(24-18-22-15-6-1-2-7-16(15)23-18)12-4-3-5-13(10-12)20-19(26)21-14-8-9-29(27,28)11-14/h1-7,10,14H,8-9,11H2,(H2,20,21,26)(H2,22,23,24,25)/t14-/m1/s1
InChIKeyVRZVSYPVHGOZKH-CQSZACIVSA-N
XLogP2.12
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39335172
N-cycloheptyl-3-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42653331
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide
CID 39311712
N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42655672
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide
CID 39337107
N-(3-chloro-4-fluorophenyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39354742
N-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 30476399
N-(1H-benzimidazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 18089285
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 39352092
N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42654442
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42655880
3-amino-N-(1H-benzimidazol-2-yl)benzamide
CID 62060005

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide (CID 39348286) is N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide is O=C(Nc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide?
The InChIKey is VRZVSYPVHGOZKH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19N5O4S/c25-17(24-18-22-15-6-1-2-7-16(15)23-18)12-4-3-5-13(10-12)20-19(26)21-14-8-9-29(27,28)11-14/h1-7,10,14H,8-9,11H2,(H2,20,21,26)(H2,22,23,24,25)/t14-/m1/s1.
What are the key properties of N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide?
N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide has a molecular weight of 413.46 g/mol, XLogP of 2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide is sourced from PubChem (CID 39348286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).