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

C23H24N6O3S — CID 93100651

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

(2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (PubChem CID 93100651) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is (2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
• PubChem CID: 93100651
• Molecular Formula: C23H24N6O3S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.16
• IUPAC Name: (2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)Nc1cccc(C#N)c1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1
• InChI: InChI=1S/C23H24N6O3S/c1-4-14(2)19(26-22(31)25-17-7-5-6-15(12-17)13-24)20(30)27-23-29-28-21(33-23)16-8-10-18(32-3)11-9-16/h5-12,14,19H,4H2,1-3H3,(H2,25,26,31)(H,27,29,30)/t14-,19-/m0/s1
• InChIKey: YMJHATFQRCAIIQ-LIRRHRJNSA-N
• XLogP: 4.26
• TPSA: 129.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (CID 93100651) is (2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)Nc1cccc(C#N)c1)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1.

What is the InChIKey of (2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?

The InChIKey is YMJHATFQRCAIIQ-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-4-14(2)19(26-22(31)25-17-7-5-6-15(12-17)13-24)20(30)27-23-29-28-21(33-23)16-8-10-18(32-3)11-9-16/h5-12,14,19H,4H2,1-3H3,(H2,25,26,31)(H,27,29,30)/t14-,19-/m0/s1.

What are the key properties of (2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?

(2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide has a molecular weight of 464.55 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[(3-cyanophenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is sourced from PubChem (CID 93100651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).