CID 147791967

C20H27N4O4S2+ — CID 147791967

IUPAC—
SMILESCc1ccc(NC(=O)Nc2nc(CCN[S+](C)(=O)O)cs2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C20H26N4O4S2/c1-13-7-8-17(16(11-13)18(25)14-5-3-4-6-14)23-19(26)24-20-22-15(12-29-20)9-10-21-30(2,27)28/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H3-,21,22,23,24,25,26,27,28)/p+1
InChIKeyLBTGBXRZAZLPTD-UHFFFAOYSA-O
MW451.59 g/mol
LogP4.12
Rot. Bonds8

About CID 147791967

CID 147791967 (PubChem CID 147791967) has the molecular formula C20H27N4O4S2+ and a molecular weight of 451.59 g/mol.

Molecular Properties

Compound NameCID 147791967
PubChem CID147791967
Molecular FormulaC20H27N4O4S2+
Molecular Weight451.59 g/mol
Exact Mass451.15
IUPAC Name—
SMILESCc1ccc(NC(=O)Nc2nc(CCN[S+](C)(=O)O)cs2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C20H26N4O4S2/c1-13-7-8-17(16(11-13)18(25)14-5-3-4-6-14)23-19(26)24-20-22-15(12-29-20)9-10-21-30(2,27)28/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H3-,21,22,23,24,25,26,27,28)/p+1
InChIKeyLBTGBXRZAZLPTD-UHFFFAOYSA-O
XLogP4.12
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]ethylamino]acetate
CID 59732809
1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 59732910
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]ethyl]-1,3-thiazol-2-yl]urea
CID 88966550
methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate
CID 59732833
chloromethane;2-[[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetyl]-ethylamino]ethyl-methylazanium
CID 142846291
2-[2-[[4-chloro-2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]ethyl acetate
CID 150565599
[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methylazanium
CID 59732985
tert-butyl N-[[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]carbamate
CID 59732767
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea
CID 66999425
1-[4-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-sulfanylmethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;hydrochloride
CID 87230103
2-[carboxymethyl-[[2-[[2-(cyclopentanecarbonyl)-4-methylanilino]methylamino]-1,3-thiazol-4-yl]methyl]amino]acetic acid
CID 163919914
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carboxamide
CID 87230263

Frequently Asked Questions

What is the IUPAC name of CID 147791967?
The IUPAC name of CID 147791967 (CID 147791967) is not available.
What is the SMILES notation for CID 147791967?
The canonical SMILES for CID 147791967 is Cc1ccc(NC(=O)Nc2nc(CCN[S+](C)(=O)O)cs2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of CID 147791967?
The InChIKey is LBTGBXRZAZLPTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N4O4S2/c1-13-7-8-17(16(11-13)18(25)14-5-3-4-6-14)23-19(26)24-20-22-15(12-29-20)9-10-21-30(2,27)28/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H3-,21,22,23,24,25,26,27,28)/p+1.
What are the key properties of CID 147791967?
CID 147791967 has a molecular weight of 451.59 g/mol, XLogP of 4.12, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147791967 is sourced from PubChem (CID 147791967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).