propan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate

C21H25N5O3S — CID 169079578

IUPACpropan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
SMILESCC(C)OC(=O)N[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cccc4ncsc34)n[nH]2)C1
InChIInChI=1S/C21H25N5O3S/c1-12(2)29-21(28)23-15-7-6-13(8-15)17-10-18(26-25-17)24-19(27)9-14-4-3-5-16-20(14)30-11-22-16/h3-5,10-13,15H,6-9H2,1-2H3,(H,23,28)(H2,24,25,26,27)/t13-,15+/m0/s1
InChIKeyZCYJZCMEUFMELT-DZGCQCFKSA-N
MW427.53 g/mol
LogP3.97
Rot. Bonds6

About propan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate

propan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate (PubChem CID 169079578) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is propan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
PubChem CID169079578
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Namepropan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
SMILESCC(C)OC(=O)N[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cccc4ncsc34)n[nH]2)C1
InChIInChI=1S/C21H25N5O3S/c1-12(2)29-21(28)23-15-7-6-13(8-15)17-10-18(26-25-17)24-19(27)9-14-4-3-5-16-20(14)30-11-22-16/h3-5,10-13,15H,6-9H2,1-2H3,(H,23,28)(H2,24,25,26,27)/t13-,15+/m0/s1
InChIKeyZCYJZCMEUFMELT-DZGCQCFKSA-N
XLogP3.97
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 154616812
[3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propylcarbamate
CID 155025480
propan-2-yl N-[3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 164518716
propan-2-yl N-[(1S,3R)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 169079607
propan-2-yl N-[(1R,3S)-3-[3-[[2-(4-methyl-1,3-oxazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 169079594
butan-2-yl N-[3-[3-[[2-(6-methoxypyrazin-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 169013946
ethyl N-[(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 169079582
CID 154664638
CID 154664638
propan-2-yl N-[3-[3-[4-(deuteriomethylsulfonyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 168878404
propan-2-yl N-[3-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 164879515
[(1R,3S)-3-[5-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]pyrazolidin-3-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 162369262
[(1R,3S)-3-[3-([1,3]thiazolo[5,4-c]pyridin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 171719079

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate?
The IUPAC name of propan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate (CID 169079578) is propan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate.
What is the SMILES notation for propan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate?
The canonical SMILES for propan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate is CC(C)OC(=O)N[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cccc4ncsc34)n[nH]2)C1.
What is the InChIKey of propan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate?
The InChIKey is ZCYJZCMEUFMELT-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-12(2)29-21(28)23-15-7-6-13(8-15)17-10-18(26-25-17)24-19(27)9-14-4-3-5-16-20(14)30-11-22-16/h3-5,10-13,15H,6-9H2,1-2H3,(H,23,28)(H2,24,25,26,27)/t13-,15+/m0/s1.
What are the key properties of propan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate?
propan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate has a molecular weight of 427.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(1R,3S)-3-[3-[[2-(1,3-benzothiazol-7-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate is sourced from PubChem (CID 169079578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).