[(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C19H25N5O4S — CID 170623800

IUPAC[(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC1CC[C@H](c2cc(Nc3ccc4c(c3)S(=O)(=O)NC4)n[nH]2)C1
InChIInChI=1S/C19H25N5O4S/c1-11(2)21-19(25)28-15-6-4-12(7-15)16-9-18(24-23-16)22-14-5-3-13-10-20-29(26,27)17(13)8-14/h3,5,8-9,11-12,15,20H,4,6-7,10H2,1-2H3,(H,21,25)(H2,22,23,24)/t12-,15?/m0/s1
InChIKeyITIKSOVFZDURNS-SFVWDYPZSA-N
MW419.51 g/mol
LogP2.72
Rot. Bonds5

About [(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 170623800) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is [(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID170623800
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name[(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC1CC[C@H](c2cc(Nc3ccc4c(c3)S(=O)(=O)NC4)n[nH]2)C1
InChIInChI=1S/C19H25N5O4S/c1-11(2)21-19(25)28-15-6-4-12(7-15)16-9-18(24-23-16)22-14-5-3-13-10-20-29(26,27)17(13)8-14/h3,5,8-9,11-12,15,20H,4,6-7,10H2,1-2H3,(H,21,25)(H2,22,23,24)/t12-,15?/m0/s1
InChIKeyITIKSOVFZDURNS-SFVWDYPZSA-N
XLogP2.72
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate
CID 170623336
[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176714690
[(3S)-3-[3-[(2,2-dioxo-3,4-dihydro-1H-2λ6,3-benzothiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(3S)-3-[3-[(3-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623786
[(1S,3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
CID 177076304
[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874944
[(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874992
[3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874997
[(1R,3S)-3-[3-[(2,2-dioxo-1,3-dihydrothieno[3,4-c]pyridin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623720
[(1S,3R)-3-[3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076412
[(1R,3S)-3-[3-[4-[(methylsulfonimidoyl)methyl]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076338
[(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydrothieno[3,2-c]pyridin-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623582
[4-[3-[(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-8-yl)amino]-1H-pyrazol-5-yl]cyclohexyl] N-propan-2-ylcarbamate
CID 170623467

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 170623800) is [(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)OC1CC[C@H](c2cc(Nc3ccc4c(c3)S(=O)(=O)NC4)n[nH]2)C1.
What is the InChIKey of [(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is ITIKSOVFZDURNS-SFVWDYPZSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-11(2)21-19(25)28-15-6-4-12(7-15)16-9-18(24-23-16)22-14-5-3-13-10-20-29(26,27)17(13)8-14/h3,5,8-9,11-12,15,20H,4,6-7,10H2,1-2H3,(H,21,25)(H2,22,23,24)/t12-,15?/m0/s1.
What are the key properties of [(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 419.51 g/mol, XLogP of 2.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170623800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).