[3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C20H29N5O3S — CID 176874997

IUPAC[3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC1CCC(c2cc(Nc3ccc(N=S(C)(C)=O)cc3)n[nH]2)C1
InChIInChI=1S/C20H29N5O3S/c1-13(2)21-20(26)28-17-10-5-14(11-17)18-12-19(24-23-18)22-15-6-8-16(9-7-15)25-29(3,4)27/h6-9,12-14,17H,5,10-11H2,1-4H3,(H,21,26)(H2,22,23,24)
InChIKeyQDIKEWBGFSGYCZ-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.28
Rot. Bonds6

About [3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 176874997) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is [3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID176874997
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name[3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC1CCC(c2cc(Nc3ccc(N=S(C)(C)=O)cc3)n[nH]2)C1
InChIInChI=1S/C20H29N5O3S/c1-13(2)21-20(26)28-17-10-5-14(11-17)18-12-19(24-23-18)22-15-6-8-16(9-7-15)25-29(3,4)27/h6-9,12-14,17H,5,10-11H2,1-4H3,(H,21,26)(H2,22,23,24)
InChIKeyQDIKEWBGFSGYCZ-UHFFFAOYSA-N
XLogP4.28
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874944
[(1R,3S)-3-[3-[4-[(methylsulfonimidoyl)methyl]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076338
[(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
[(1S,3R)-3-[3-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
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[(1R,3S)-3-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874992
[(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
[3-[3-[(1-methylsulfonylpiperidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076440
[3-[3-[[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176875005
[3-[3-(2-fluoro-4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076305
[(1S,3R)-3-[3-[(5-dimethylphosphoryl-2-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
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[(1R,3S)-3-[3-([1,3]thiazolo[5,4-c]pyridin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 171719079
[(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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 176874997) is [3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)OC1CCC(c2cc(Nc3ccc(N=S(C)(C)=O)cc3)n[nH]2)C1.
What is the InChIKey of [3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is QDIKEWBGFSGYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-13(2)21-20(26)28-17-10-5-14(11-17)18-12-19(24-23-18)22-15-6-8-16(9-7-15)25-29(3,4)27/h6-9,12-14,17H,5,10-11H2,1-4H3,(H,21,26)(H2,22,23,24).
What are the key properties of [3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 419.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]anilino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 176874997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).