2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C20H17ClN4O2S2 — CID 51687282

IUPAC2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESC[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C20H17ClN4O2S2/c1-12-10-13-6-2-5-9-16(13)25(12)17(26)11-28-20-24-23-19(29-20)22-18(27)14-7-3-4-8-15(14)21/h2-9,12H,10-11H2,1H3,(H,22,23,27)/t12-/m0/s1
InChIKeyVPGDCPNNTXHVMJ-LBPRGKRZSA-N
MW444.97 g/mol
LogP4.51
Rot. Bonds5

About 2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 51687282) has the molecular formula C20H17ClN4O2S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID51687282
Molecular FormulaC20H17ClN4O2S2
Molecular Weight444.97 g/mol
Exact Mass444.05
IUPAC Name2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESC[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C20H17ClN4O2S2/c1-12-10-13-6-2-5-9-16(13)25(12)17(26)11-28-20-24-23-19(29-20)22-18(27)14-7-3-4-8-15(14)21/h2-9,12H,10-11H2,1H3,(H,22,23,27)/t12-/m0/s1
InChIKeyVPGDCPNNTXHVMJ-LBPRGKRZSA-N
XLogP4.51
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4530514
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 5236735
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 5003641
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7257928
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3690103
2-chloro-N-[5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22517629
2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 23889081
1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 25396881
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2028772
N-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 7410008
ethyl N-[5-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640057
2-chloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864326

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 51687282) is 2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1.
What is the InChIKey of 2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is VPGDCPNNTXHVMJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17ClN4O2S2/c1-12-10-13-6-2-5-9-16(13)25(12)17(26)11-28-20-24-23-19(29-20)22-18(27)14-7-3-4-8-15(14)21/h2-9,12H,10-11H2,1H3,(H,22,23,27)/t12-/m0/s1.
What are the key properties of 2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 444.97 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 51687282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).