N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide

C24H33Cl2N5O4S2 — CID 71190674

About N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide

N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide (PubChem CID 71190674) has the molecular formula C24H33Cl2N5O4S2 and a molecular weight of 590.60 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
• PubChem CID: 71190674
• Molecular Formula: C24H33Cl2N5O4S2
• Molecular Weight: 590.60 g/mol
• Exact Mass: 589.14
• IUPAC Name: N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1csc(SCC(=O)NC[C@H]2CN(CC3C=C(Cl)C(Cl)=CC3)CCO2)n1)C(N)=O
• InChI: InChI=1S/C24H33Cl2N5O4S2/c1-14(2)7-19(22(27)33)29-23(34)20-12-36-24(30-20)37-13-21(32)28-9-16-11-31(5-6-35-16)10-15-3-4-17(25)18(26)8-15/h4,8,12,14-16,19H,3,5-7,9-11,13H2,1-2H3,(H2,27,33)(H,28,32)(H,29,34)/t15?,16-,19-/m0/s1
• InChIKey: SNFZTNJATCVOEZ-RRSHCKCTSA-N
• XLogP: 2.95
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide (CID 71190674) is N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide is CC(C)C[C@H](NC(=O)c1csc(SCC(=O)NC[C@H]2CN(CC3C=C(Cl)C(Cl)=CC3)CCO2)n1)C(N)=O.

What is the InChIKey of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide?

The InChIKey is SNFZTNJATCVOEZ-RRSHCKCTSA-N. The full InChI is InChI=1S/C24H33Cl2N5O4S2/c1-14(2)7-19(22(27)33)29-23(34)20-12-36-24(30-20)37-13-21(32)28-9-16-11-31(5-6-35-16)10-15-3-4-17(25)18(26)8-15/h4,8,12,14-16,19H,3,5-7,9-11,13H2,1-2H3,(H2,27,33)(H,28,32)(H,29,34)/t15?,16-,19-/m0/s1.

What are the key properties of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide?

N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide has a molecular weight of 590.60 g/mol, XLogP of 2.95, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71190674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).