N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

C22H22N4O3S — CID 41041775

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cc1
InChIInChI=1S/C22H22N4O3S/c1-26-12-11-23-22(26)30-14-20(27)24-16-8-6-15(7-9-16)21(28)25-18-10-13-29-19-5-3-2-4-17(18)19/h2-9,11-12,18H,10,13-14H2,1H3,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeySYXZNULBXJCAOL-SFHVURJKSA-N
MW422.51 g/mol
LogP3.40
Rot. Bonds6

About N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (PubChem CID 41041775) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
PubChem CID41041775
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cc1
InChIInChI=1S/C22H22N4O3S/c1-26-12-11-23-22(26)30-14-20(27)24-16-8-6-15(7-9-16)21(28)25-18-10-13-29-19-5-3-2-4-17(18)19/h2-9,11-12,18H,10,13-14H2,1H3,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeySYXZNULBXJCAOL-SFHVURJKSA-N
XLogP3.40
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 129376758
N-(3,4-dihydro-2H-chromen-4-yl)-4-[(1-methylimidazol-2-yl)methoxy]benzamide
CID 47038296
N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25358395
N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 129419863
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
N-(2-methoxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 4878749
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide
CID 16599392
N-(3,4-dihydro-2H-chromen-4-yl)pyridine-4-carboxamide
CID 18164392
N-(3,4-dihydro-2H-chromen-4-yl)-4-(imidazol-1-ylmethyl)benzamide
CID 47036571
N-[4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]phenyl]benzamide
CID 40511037
N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24620396

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (CID 41041775) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cc1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is SYXZNULBXJCAOL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-26-12-11-23-22(26)30-14-20(27)24-16-8-6-15(7-9-16)21(28)25-18-10-13-29-19-5-3-2-4-17(18)19/h2-9,11-12,18H,10,13-14H2,1H3,(H,24,27)(H,25,28)/t18-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 422.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 41041775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).