trans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide

C29H27ClN4O2S — CID 98427300

IUPACtrans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide
SMILESC[C@@H](c1ccccc1)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C29H27ClN4O2S/c1-19(20-8-4-2-5-9-20)34(28(36)25-18-24(25)21-10-6-3-7-11-21)17-16-26(35)31-29-33-32-27(37-29)22-12-14-23(30)15-13-22/h2-15,19,24-25H,16-18H2,1H3,(H,31,33,35)/t19-,24-,25+/m0/s1
InChIKeySPCFXKOGTHIHQM-PNTFMKQHSA-N
MW531.08 g/mol
LogP6.58
Rot. Bonds9

About trans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide (PubChem CID 98427300) has the molecular formula C29H27ClN4O2S and a molecular weight of 531.08 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide
PubChem CID98427300
Molecular FormulaC29H27ClN4O2S
Molecular Weight531.08 g/mol
Exact Mass530.15
IUPAC Nametrans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide
SMILESC[C@@H](c1ccccc1)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C29H27ClN4O2S/c1-19(20-8-4-2-5-9-20)34(28(36)25-18-24(25)21-10-6-3-7-11-21)17-16-26(35)31-29-33-32-27(37-29)22-12-14-23(30)15-13-22/h2-15,19,24-25H,16-18H2,1H3,(H,31,33,35)/t19-,24-,25+/m0/s1
InChIKeySPCFXKOGTHIHQM-PNTFMKQHSA-N
XLogP6.58
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.08
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide
CID 3455138
2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93097278
4-ethyl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93097282
N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide
CID 93010886
(2S)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide
CID 93097325
(2R)-N-[(2S)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-ethylhexanamide
CID 93097324
3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3646907
3-(dimethylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19256762
N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737061
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 133201572
2-[benzyl(methylsulfonyl)amino]-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100672451
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethylphenyl)propanamide
CID 100502315

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide (CID 98427300) is trans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide is C[C@@H](c1ccccc1)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide?
The InChIKey is SPCFXKOGTHIHQM-PNTFMKQHSA-N. The full InChI is InChI=1S/C29H27ClN4O2S/c1-19(20-8-4-2-5-9-20)34(28(36)25-18-24(25)21-10-6-3-7-11-21)17-16-26(35)31-29-33-32-27(37-29)22-12-14-23(30)15-13-22/h2-15,19,24-25H,16-18H2,1H3,(H,31,33,35)/t19-,24-,25+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide has a molecular weight of 531.08 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 98427300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).