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

C19H26N6O3S — CID 154616425

IUPAC[(1R,3S)-3-[3-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclobutyl)carbamate
SMILESCc1nnc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CCC4)C3)[nH]n2)s1
InChIInChI=1S/C19H26N6O3S/c1-11-22-25-17(29-11)10-16(26)20-15-9-14(23-24-15)12-4-5-13(8-12)28-18(27)21-19(2)6-3-7-19/h9,12-13H,3-8,10H2,1-2H3,(H,21,27)(H2,20,23,24,26)/t12-,13+/m0/s1
InChIKeyPWDJUFUARUPRJQ-QWHCGFSZSA-N
MW418.52 g/mol
LogP3.06
Rot. Bonds6

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

[(1R,3S)-3-[3-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclobutyl)carbamate (PubChem CID 154616425) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 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-(1-methylcyclobutyl)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-(1-methylcyclobutyl)carbamate
PubChem CID154616425
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC Name[(1R,3S)-3-[3-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclobutyl)carbamate
SMILESCc1nnc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CCC4)C3)[nH]n2)s1
InChIInChI=1S/C19H26N6O3S/c1-11-22-25-17(29-11)10-16(26)20-15-9-14(23-24-15)12-4-5-13(8-12)28-18(27)21-19(2)6-3-7-19/h9,12-13H,3-8,10H2,1-2H3,(H,21,27)(H2,20,23,24,26)/t12-,13+/m0/s1
InChIKeyPWDJUFUARUPRJQ-QWHCGFSZSA-N
XLogP3.06
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.06
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-(1-methylcyclobutyl)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-(1-methylcyclobutyl)carbamate (CID 154616425) is [(1R,3S)-3-[3-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclobutyl)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-(1-methylcyclobutyl)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-(1-methylcyclobutyl)carbamate is Cc1nnc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CCC4)C3)[nH]n2)s1.
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-(1-methylcyclobutyl)carbamate?
The InChIKey is PWDJUFUARUPRJQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-11-22-25-17(29-11)10-16(26)20-15-9-14(23-24-15)12-4-5-13(8-12)28-18(27)21-19(2)6-3-7-19/h9,12-13H,3-8,10H2,1-2H3,(H,21,27)(H2,20,23,24,26)/t12-,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-(1-methylcyclobutyl)carbamate?
[(1R,3S)-3-[3-[[2-(5-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclobutyl)carbamate has a molecular weight of 418.52 g/mol, XLogP of 3.06, 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-methyl-1,3,4-thiadiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclobutyl)carbamate is sourced from PubChem (CID 154616425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).