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

C18H26N6O3S — CID 154616740

IUPAC[(1R,3S)-3-[3-[[2-(5-methyl-1,3,4-thiadiazol-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)Cc3nnc(C)s3)n[nH]2)C1
InChIInChI=1S/C18H26N6O3S/c1-4-10(2)19-18(26)27-13-6-5-12(7-13)14-8-15(23-22-14)20-16(25)9-17-24-21-11(3)28-17/h8,10,12-13H,4-7,9H2,1-3H3,(H,19,26)(H2,20,22,23,25)/t10-,12-,13+/m0/s1
InChIKeyDQWABXBJPQAVIT-WCFLWFBJSA-N
MW406.51 g/mol
LogP2.91
Rot. Bonds7

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

[(1R,3S)-3-[3-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 154616740) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(5-methyl-1,3,4-thiadiazol-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-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID154616740
Molecular FormulaC18H26N6O3S
Molecular Weight406.51 g/mol
Exact Mass406.18
IUPAC Name[(1R,3S)-3-[3-[[2-(5-methyl-1,3,4-thiadiazol-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)Cc3nnc(C)s3)n[nH]2)C1
InChIInChI=1S/C18H26N6O3S/c1-4-10(2)19-18(26)27-13-6-5-12(7-13)14-8-15(23-22-14)20-16(25)9-17-24-21-11(3)28-17/h8,10,12-13H,4-7,9H2,1-3H3,(H,19,26)(H2,20,22,23,25)/t10-,12-,13+/m0/s1
InChIKeyDQWABXBJPQAVIT-WCFLWFBJSA-N
XLogP2.91
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.91
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-methyl-1,3,4-thiadiazol-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-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 154616740) is [(1R,3S)-3-[3-[[2-(5-methyl-1,3,4-thiadiazol-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-methyl-1,3,4-thiadiazol-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-methyl-1,3,4-thiadiazol-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)Cc3nnc(C)s3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is DQWABXBJPQAVIT-WCFLWFBJSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-4-10(2)19-18(26)27-13-6-5-12(7-13)14-8-15(23-22-14)20-16(25)9-17-24-21-11(3)28-17/h8,10,12-13H,4-7,9H2,1-3H3,(H,19,26)(H2,20,22,23,25)/t10-,12-,13+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[3-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 406.51 g/mol, XLogP of 2.91, 7 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-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 154616740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).