N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

C18H20N6O2S3 — CID 2213568

About N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 2213568) has the molecular formula C18H20N6O2S3 and a molecular weight of 448.60 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
• PubChem CID: 2213568
• Molecular Formula: C18H20N6O2S3
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.08
• IUPAC Name: N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1cccs1
• InChI: InChI=1S/C18H20N6O2S3/c1-4-7-24-15(12(3)20-16(26)13-6-5-8-27-13)22-23-18(24)29-10-14(25)21-17-19-11(2)9-28-17/h4-6,8-9,12H,1,7,10H2,2-3H3,(H,20,26)(H,19,21,25)/t12-/m0/s1
• InChIKey: JTUYSFQFRHQHMU-LBPRGKRZSA-N
• XLogP: 3.51
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.60
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?

The IUPAC name of N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 2213568) is N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1cccs1.

What is the InChIKey of N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?

The InChIKey is JTUYSFQFRHQHMU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N6O2S3/c1-4-7-24-15(12(3)20-16(26)13-6-5-8-27-13)22-23-18(24)29-10-14(25)21-17-19-11(2)9-28-17/h4-6,8-9,12H,1,7,10H2,2-3H3,(H,20,26)(H,19,21,25)/t12-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?

N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 448.60 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2213568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).