N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide

C21H21N7O3S — CID 24610138

IUPACN-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
SMILESCn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1
InChIInChI=1S/C21H21N7O3S/c1-28-21(25-26-27-28)32-12-18(29)22-15-7-5-13(6-8-15)19(30)24-17-4-2-3-14(11-17)20(31)23-16-9-10-16/h2-8,11,16H,9-10,12H2,1H3,(H,22,29)(H,23,31)(H,24,30)
InChIKeyXIQOSAXBXINXGQ-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.09
Rot. Bonds8

About N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide

N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide (PubChem CID 24610138) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
PubChem CID24610138
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC NameN-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
SMILESCn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1
InChIInChI=1S/C21H21N7O3S/c1-28-21(25-26-27-28)32-12-18(29)22-15-7-5-13(6-8-15)19(30)24-17-4-2-3-14(11-17)20(31)23-16-9-10-16/h2-8,11,16H,9-10,12H2,1H3,(H,22,29)(H,23,31)(H,24,30)
InChIKeyXIQOSAXBXINXGQ-UHFFFAOYSA-N
XLogP2.09
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide with MolForge

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Related Compounds

N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 124726343
4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-N-[3-(trifluoromethyl)cyclohexyl]benzamide
CID 24621532
N-[cyclopropyl(phenyl)methyl]-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 42890430
N-[3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 650332
N-(3-acetamido-4-methoxyphenyl)-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 24666834
N-cyclopropyl-3-[(2-phenylsulfanylacetyl)amino]benzamide
CID 27447667
N-cyclopropyl-3-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 42089123
N-cyclopropyl-3-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzamide
CID 42348648
N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24620396
2-(1-methyltetrazol-5-yl)sulfanyl-N-[7-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]naphthalen-2-yl]acetamide
CID 17325042
N-cyclopropyl-3-[[2-(1-phenylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25475114
3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-N-cyclopropylbenzamide
CID 26110757

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide?
The IUPAC name of N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide (CID 24610138) is N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide?
The canonical SMILES for N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide is Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1.
What is the InChIKey of N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide?
The InChIKey is XIQOSAXBXINXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-28-21(25-26-27-28)32-12-18(29)22-15-7-5-13(6-8-15)19(30)24-17-4-2-3-14(11-17)20(31)23-16-9-10-16/h2-8,11,16H,9-10,12H2,1H3,(H,22,29)(H,23,31)(H,24,30).
What are the key properties of N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide?
N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide has a molecular weight of 451.51 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[[4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide is sourced from PubChem (CID 24610138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).