N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide

C22H21ClN6O2S — CID 42757964

IUPACN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)Nc1cccc(C#N)c1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C22H21ClN6O2S/c1-3-13(2)18(26-21(31)25-17-6-4-5-14(11-17)12-24)19(30)27-22-29-28-20(32-22)15-7-9-16(23)10-8-15/h4-11,13,18H,3H2,1-2H3,(H2,25,26,31)(H,27,29,30)
InChIKeyVBCSRKNEAVPOGB-UHFFFAOYSA-N
MW468.97 g/mol
LogP4.91
Rot. Bonds7

About N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide (PubChem CID 42757964) has the molecular formula C22H21ClN6O2S and a molecular weight of 468.97 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide
PubChem CID42757964
Molecular FormulaC22H21ClN6O2S
Molecular Weight468.97 g/mol
Exact Mass468.11
IUPAC NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)Nc1cccc(C#N)c1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C22H21ClN6O2S/c1-3-13(2)18(26-21(31)25-17-6-4-5-14(11-17)12-24)19(30)27-22-29-28-20(32-22)15-7-9-16(23)10-8-15/h4-11,13,18H,3H2,1-2H3,(H2,25,26,31)(H,27,29,30)
InChIKeyVBCSRKNEAVPOGB-UHFFFAOYSA-N
XLogP4.91
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93100651
(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93101330
(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517038
2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 4131385
(2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 93100429
(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517041
(2S,3S)-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chlorophenyl)carbamoylamino]-3-methylpentanamide
CID 98370111
(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide
CID 98370018
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide
CID 42757965
(2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 92517064
(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 98370144
3,5-dichloro-N-[(2S,3R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 93100064

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide (CID 42757964) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide is CCC(C)C(NC(=O)Nc1cccc(C#N)c1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide?
The InChIKey is VBCSRKNEAVPOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2S/c1-3-13(2)18(26-21(31)25-17-6-4-5-14(11-17)12-24)19(30)27-22-29-28-20(32-22)15-7-9-16(23)10-8-15/h4-11,13,18H,3H2,1-2H3,(H2,25,26,31)(H,27,29,30).
What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide?
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide has a molecular weight of 468.97 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide is sourced from PubChem (CID 42757964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).