1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate

C26H29N5O4S2 — CID 59603306

About 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate (PubChem CID 59603306) has the molecular formula C26H29N5O4S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate
• PubChem CID: 59603306
• Molecular Formula: C26H29N5O4S2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.17
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1cccnc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncsc2c1
• InChI: InChI=1S/C26H29N5O4S2/c1-17(2)12-31(25(33)19-5-6-21-24(9-19)37-16-29-21)13-23(32)22(8-18-4-3-7-27-10-18)30-26(34)35-14-20-11-28-15-36-20/h3-7,9-11,15-17,22-23,32H,8,12-14H2,1-2H3,(H,30,34)/t22-,23+/m0/s1
• InChIKey: AFUJORLTHMNOKI-XZOQPEGZSA-N
• XLogP: 4.14
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate (CID 59603306) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1cccnc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncsc2c1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate?

The InChIKey is AFUJORLTHMNOKI-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H29N5O4S2/c1-17(2)12-31(25(33)19-5-6-21-24(9-19)37-16-29-21)13-23(32)22(8-18-4-3-7-27-10-18)30-26(34)35-14-20-11-28-15-36-20/h3-7,9-11,15-17,22-23,32H,8,12-14H2,1-2H3,(H,30,34)/t22-,23+/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate has a molecular weight of 539.68 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate is sourced from PubChem (CID 59603306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).