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

C26H29N5O4S2 — CID 71596504

IUPAC1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(butan-2-yl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate
SMILESCCC(C)N(CC(O)[C@H](Cc1cccnc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C26H29N5O4S2/c1-3-17(2)31(25(33)19-6-7-21-24(10-19)37-16-29-21)13-23(32)22(9-18-5-4-8-27-11-18)30-26(34)35-14-20-12-28-15-36-20/h4-8,10-12,15-17,22-23,32H,3,9,13-14H2,1-2H3,(H,30,34)/t17?,22-,23?/m0/s1
InChIKeyZMMNSUHYOYQYEW-ZVSMTPAHSA-N
MW539.68 g/mol
LogP4.29
Rot. Bonds11

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

1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(butan-2-yl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate (PubChem CID 71596504) 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)-4-[1,3-benzothiazole-6-carbonyl(butan-2-yl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(butan-2-yl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate
PubChem CID71596504
Molecular FormulaC26H29N5O4S2
Molecular Weight539.68 g/mol
Exact Mass539.17
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(butan-2-yl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate
SMILESCCC(C)N(CC(O)[C@H](Cc1cccnc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C26H29N5O4S2/c1-3-17(2)31(25(33)19-6-7-21-24(10-19)37-16-29-21)13-23(32)22(9-18-5-4-8-27-11-18)30-26(34)35-14-20-12-28-15-36-20/h4-8,10-12,15-17,22-23,32H,3,9,13-14H2,1-2H3,(H,30,34)/t17?,22-,23?/m0/s1
InChIKeyZMMNSUHYOYQYEW-ZVSMTPAHSA-N
XLogP4.29
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(butan-2-yl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(butan-2-yl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate (CID 71596504) is 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(butan-2-yl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(butan-2-yl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(butan-2-yl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate is CCC(C)N(CC(O)[C@H](Cc1cccnc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncsc2c1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(butan-2-yl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate?
The InChIKey is ZMMNSUHYOYQYEW-ZVSMTPAHSA-N. The full InChI is InChI=1S/C26H29N5O4S2/c1-3-17(2)31(25(33)19-6-7-21-24(10-19)37-16-29-21)13-23(32)22(9-18-5-4-8-27-11-18)30-26(34)35-14-20-12-28-15-36-20/h4-8,10-12,15-17,22-23,32H,3,9,13-14H2,1-2H3,(H,30,34)/t17?,22-,23?/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(butan-2-yl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2S)-4-[1,3-benzothiazole-6-carbonyl(butan-2-yl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate has a molecular weight of 539.68 g/mol, XLogP of 4.29, 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)-4-[1,3-benzothiazole-6-carbonyl(butan-2-yl)amino]-3-hydroxy-1-pyridin-3-ylbutan-2-yl]carbamate is sourced from PubChem (CID 71596504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).