[(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

C19H27N5O4S — CID 154616486

IUPAC[(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ncc(OC)s3)n[nH]2)C1
InChIInChI=1S/C19H27N5O4S/c1-4-11(2)21-19(26)28-13-6-5-12(7-13)14-8-15(24-23-14)22-16(25)9-17-20-10-18(27-3)29-17/h8,10-13H,4-7,9H2,1-3H3,(H,21,26)(H2,22,23,24,25)/t11-,12-,13+/m0/s1
InChIKeyWGFXTLYMALLIET-RWMBFGLXSA-N
MW421.52 g/mol
LogP3.22
Rot. Bonds8

About [(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

[(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 154616486) has the molecular formula C19H27N5O4S and a molecular weight of 421.52 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID154616486
Molecular FormulaC19H27N5O4S
Molecular Weight421.52 g/mol
Exact Mass421.18
IUPAC Name[(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ncc(OC)s3)n[nH]2)C1
InChIInChI=1S/C19H27N5O4S/c1-4-11(2)21-19(26)28-13-6-5-12(7-13)14-8-15(24-23-14)22-16(25)9-17-20-10-18(27-3)29-17/h8,10-13H,4-7,9H2,1-3H3,(H,21,26)(H2,22,23,24,25)/t11-,12-,13+/m0/s1
InChIKeyWGFXTLYMALLIET-RWMBFGLXSA-N
XLogP3.22
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 154616486) is [(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is CC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ncc(OC)s3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is WGFXTLYMALLIET-RWMBFGLXSA-N. The full InChI is InChI=1S/C19H27N5O4S/c1-4-11(2)21-19(26)28-13-6-5-12(7-13)14-8-15(24-23-14)22-16(25)9-17-20-10-18(27-3)29-17/h8,10-13H,4-7,9H2,1-3H3,(H,21,26)(H2,22,23,24,25)/t11-,12-,13+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 421.52 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 154616486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).