2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-2,3-dihydro-1,3-thiazole-4-carboxamide

C20H26Cl2N4O3S2 — CID 89181608

About 2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-2,3-dihydro-1,3-thiazole-4-carboxamide

2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-2,3-dihydro-1,3-thiazole-4-carboxamide (PubChem CID 89181608) has the molecular formula C20H26Cl2N4O3S2 and a molecular weight of 505.49 g/mol. Its IUPAC name is 2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-2,3-dihydro-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-2,3-dihydro-1,3-thiazole-4-carboxamide
• PubChem CID: 89181608
• Molecular Formula: C20H26Cl2N4O3S2
• Molecular Weight: 505.49 g/mol
• Exact Mass: 504.08
• IUPAC Name: 2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-2,3-dihydro-1,3-thiazole-4-carboxamide
• SMILES: CCNC(=O)C1=CSC(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)N1
• InChI: InChI=1S/C20H26Cl2N4O3S2/c1-2-23-19(28)17-11-30-20(25-17)31-12-18(27)24-8-14-10-26(5-6-29-14)9-13-3-4-15(21)16(22)7-13/h3-4,7,11,14,20,25H,2,5-6,8-10,12H2,1H3,(H,23,28)(H,24,27)/t14-,20?/m0/s1
• InChIKey: FJEMPKDRFWUMEA-PVCZSOGJSA-N
• XLogP: 2.64
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-2,3-dihydro-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-2,3-dihydro-1,3-thiazole-4-carboxamide (CID 89181608) is 2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-2,3-dihydro-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-2,3-dihydro-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-2,3-dihydro-1,3-thiazole-4-carboxamide is CCNC(=O)C1=CSC(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)N1.

What is the InChIKey of 2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-2,3-dihydro-1,3-thiazole-4-carboxamide?

The InChIKey is FJEMPKDRFWUMEA-PVCZSOGJSA-N. The full InChI is InChI=1S/C20H26Cl2N4O3S2/c1-2-23-19(28)17-11-30-20(25-17)31-12-18(27)24-8-14-10-26(5-6-29-14)9-13-3-4-15(21)16(22)7-13/h3-4,7,11,14,20,25H,2,5-6,8-10,12H2,1H3,(H,23,28)(H,24,27)/t14-,20?/m0/s1.

What are the key properties of 2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-2,3-dihydro-1,3-thiazole-4-carboxamide?

2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-2,3-dihydro-1,3-thiazole-4-carboxamide has a molecular weight of 505.49 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-2,3-dihydro-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89181608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).