(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide

C23H26BrN5O4S — CID 98370014

IUPAC(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)Nc1cc(OC)cc(OC)c1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C23H26BrN5O4S/c1-5-13(2)19(26-22(31)25-16-10-17(32-3)12-18(11-16)33-4)20(30)27-23-29-28-21(34-23)14-6-8-15(24)9-7-14/h6-13,19H,5H2,1-4H3,(H2,25,26,31)(H,27,29,30)/t13-,19-/m0/s1
InChIKeyOBCHVRNEFZULCS-DJJJIMSYSA-N
MW548.46 g/mol
LogP5.16
Rot. Bonds9

About (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide

(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide (PubChem CID 98370014) has the molecular formula C23H26BrN5O4S and a molecular weight of 548.46 g/mol. Its IUPAC name is (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide
PubChem CID98370014
Molecular FormulaC23H26BrN5O4S
Molecular Weight548.46 g/mol
Exact Mass547.09
IUPAC Name(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)Nc1cc(OC)cc(OC)c1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C23H26BrN5O4S/c1-5-13(2)19(26-22(31)25-16-10-17(32-3)12-18(11-16)33-4)20(30)27-23-29-28-21(34-23)14-6-8-15(24)9-7-14/h6-13,19H,5H2,1-4H3,(H2,25,26,31)(H,27,29,30)/t13-,19-/m0/s1
InChIKeyOBCHVRNEFZULCS-DJJJIMSYSA-N
XLogP5.16
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide
CID 98370013
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 42662296
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide
CID 4276915
2-[(3,5-dimethoxyphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 4114309
(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide
CID 98370018
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4609944
(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517038
(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 98370144
(2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93100651
2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 4669965
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4080711
(2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 93100394

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide (CID 98370014) is (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)Nc1cc(OC)cc(OC)c1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide?
The InChIKey is OBCHVRNEFZULCS-DJJJIMSYSA-N. The full InChI is InChI=1S/C23H26BrN5O4S/c1-5-13(2)19(26-22(31)25-16-10-17(32-3)12-18(11-16)33-4)20(30)27-23-29-28-21(34-23)14-6-8-15(24)9-7-14/h6-13,19H,5H2,1-4H3,(H2,25,26,31)(H,27,29,30)/t13-,19-/m0/s1.
What are the key properties of (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide?
(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide has a molecular weight of 548.46 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide is sourced from PubChem (CID 98370014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).