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

C19H27N5O4S — CID 154616660

IUPAC[(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
SMILESCOc1cnc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)(C)C)C3)[nH]n2)s1
InChIInChI=1S/C19H27N5O4S/c1-19(2,3)22-18(26)28-12-6-5-11(7-12)13-8-14(24-23-13)21-15(25)9-16-20-10-17(27-4)29-16/h8,10-12H,5-7,9H2,1-4H3,(H,22,26)(H2,21,23,24,25)/t11-,12+/m0/s1
InChIKeyCSGPVGJMRVJWAS-NWDGAFQWSA-N
MW421.52 g/mol
LogP3.22
Rot. Bonds6

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

[(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate (PubChem CID 154616660) 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-tert-butylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
PubChem CID154616660
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-tert-butylcarbamate
SMILESCOc1cnc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)(C)C)C3)[nH]n2)s1
InChIInChI=1S/C19H27N5O4S/c1-19(2,3)22-18(26)28-12-6-5-11(7-12)13-8-14(24-23-13)21-15(25)9-16-20-10-17(27-4)29-16/h8,10-12H,5-7,9H2,1-4H3,(H,22,26)(H2,21,23,24,25)/t11-,12+/m0/s1
InChIKeyCSGPVGJMRVJWAS-NWDGAFQWSA-N
XLogP3.22
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
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-tert-butylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate (CID 154616660) is [(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate.
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-tert-butylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate is COc1cnc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)(C)C)C3)[nH]n2)s1.
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-tert-butylcarbamate?
The InChIKey is CSGPVGJMRVJWAS-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H27N5O4S/c1-19(2,3)22-18(26)28-12-6-5-11(7-12)13-8-14(24-23-13)21-15(25)9-16-20-10-17(27-4)29-16/h8,10-12H,5-7,9H2,1-4H3,(H,22,26)(H2,21,23,24,25)/t11-,12+/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-tert-butylcarbamate?
[(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate has a molecular weight of 421.52 g/mol, XLogP of 3.22, 6 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-tert-butylcarbamate is sourced from PubChem (CID 154616660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).