[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C21H25N5O3S — CID 154616812

IUPAC[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cccc4ncsc34)n[nH]2)C1
InChIInChI=1S/C21H25N5O3S/c1-12(2)23-21(28)29-15-7-6-13(8-15)17-10-18(26-25-17)24-19(27)9-14-4-3-5-16-20(14)30-11-22-16/h3-5,10-13,15H,6-9H2,1-2H3,(H,23,28)(H2,24,25,26,27)/t13-,15+/m0/s1
InChIKeyWQSRAGUZZZLRIT-DZGCQCFKSA-N
MW427.53 g/mol
LogP3.97
Rot. Bonds6

About [(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 154616812) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID154616812
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cccc4ncsc34)n[nH]2)C1
InChIInChI=1S/C21H25N5O3S/c1-12(2)23-21(28)29-15-7-6-13(8-15)17-10-18(26-25-17)24-19(27)9-14-4-3-5-16-20(14)30-11-22-16/h3-5,10-13,15H,6-9H2,1-2H3,(H,23,28)(H2,24,25,26,27)/t13-,15+/m0/s1
InChIKeyWQSRAGUZZZLRIT-DZGCQCFKSA-N
XLogP3.97
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 154616812) is [(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cccc4ncsc34)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is WQSRAGUZZZLRIT-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-12(2)23-21(28)29-15-7-6-13(8-15)17-10-18(26-25-17)24-19(27)9-14-4-3-5-16-20(14)30-11-22-16/h3-5,10-13,15H,6-9H2,1-2H3,(H,23,28)(H2,24,25,26,27)/t13-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 427.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 154616812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).