[(1R,3S)-3-[3-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

C20H29N5O3S — CID 154616468

IUPAC[(1R,3S)-3-[3-[[2-(2,4-dimethyl-1,3-thiazol-5-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)Cc3sc(C)nc3C)n[nH]2)C1
InChIInChI=1S/C20H29N5O3S/c1-5-11(2)21-20(27)28-15-7-6-14(8-15)16-9-18(25-24-16)23-19(26)10-17-12(3)22-13(4)29-17/h9,11,14-15H,5-8,10H2,1-4H3,(H,21,27)(H2,23,24,25,26)/t11-,14-,15+/m0/s1
InChIKeyFUYLRHZKXOTDFA-TUKIKUTGSA-N
MW419.55 g/mol
LogP3.83
Rot. Bonds7

About [(1R,3S)-3-[3-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

[(1R,3S)-3-[3-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 154616468) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID154616468
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name[(1R,3S)-3-[3-[[2-(2,4-dimethyl-1,3-thiazol-5-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)Cc3sc(C)nc3C)n[nH]2)C1
InChIInChI=1S/C20H29N5O3S/c1-5-11(2)21-20(27)28-15-7-6-14(8-15)16-9-18(25-24-16)23-19(26)10-17-12(3)22-13(4)29-17/h9,11,14-15H,5-8,10H2,1-4H3,(H,21,27)(H2,23,24,25,26)/t11-,14-,15+/m0/s1
InChIKeyFUYLRHZKXOTDFA-TUKIKUTGSA-N
XLogP3.83
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.83
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-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 154616468) is [(1R,3S)-3-[3-[[2-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(2,4-dimethyl-1,3-thiazol-5-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)Cc3sc(C)nc3C)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is FUYLRHZKXOTDFA-TUKIKUTGSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-5-11(2)21-20(27)28-15-7-6-14(8-15)16-9-18(25-24-16)23-19(26)10-17-12(3)22-13(4)29-17/h9,11,14-15H,5-8,10H2,1-4H3,(H,21,27)(H2,23,24,25,26)/t11-,14-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[3-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 419.55 g/mol, XLogP of 3.83, 7 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-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 154616468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).