[(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

C21H29N7O3S — CID 154616397

IUPAC[(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCCc1nn2cc(CC(=O)Nc3cc([C@H]4CC[C@@H](OC(=O)N[C@@H](C)CC)C4)[nH]n3)nc2s1
InChIInChI=1S/C21H29N7O3S/c1-4-12(3)22-21(30)31-15-7-6-13(8-15)16-10-17(26-25-16)24-18(29)9-14-11-28-20(23-14)32-19(5-2)27-28/h10-13,15H,4-9H2,1-3H3,(H,22,30)(H2,24,25,26,29)/t12-,13-,15+/m0/s1
InChIKeyKXRKBXXWJMPRPO-KCQAQPDRSA-N
MW459.58 g/mol
LogP3.42
Rot. Bonds8

About [(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

[(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 154616397) has the molecular formula C21H29N7O3S and a molecular weight of 459.58 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID154616397
Molecular FormulaC21H29N7O3S
Molecular Weight459.58 g/mol
Exact Mass459.21
IUPAC Name[(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCCc1nn2cc(CC(=O)Nc3cc([C@H]4CC[C@@H](OC(=O)N[C@@H](C)CC)C4)[nH]n3)nc2s1
InChIInChI=1S/C21H29N7O3S/c1-4-12(3)22-21(30)31-15-7-6-13(8-15)16-10-17(26-25-16)24-18(29)9-14-11-28-20(23-14)32-19(5-2)27-28/h10-13,15H,4-9H2,1-3H3,(H,22,30)(H2,24,25,26,29)/t12-,13-,15+/m0/s1
InChIKeyKXRKBXXWJMPRPO-KCQAQPDRSA-N
XLogP3.42
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 154616397) is [(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-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-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is CCc1nn2cc(CC(=O)Nc3cc([C@H]4CC[C@@H](OC(=O)N[C@@H](C)CC)C4)[nH]n3)nc2s1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is KXRKBXXWJMPRPO-KCQAQPDRSA-N. The full InChI is InChI=1S/C21H29N7O3S/c1-4-12(3)22-21(30)31-15-7-6-13(8-15)16-10-17(26-25-16)24-18(29)9-14-11-28-20(23-14)32-19(5-2)27-28/h10-13,15H,4-9H2,1-3H3,(H,22,30)(H2,24,25,26,29)/t12-,13-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 459.58 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 154616397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).