N-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide

C22H34N4O3S — CID 170623405

IUPACN-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide
SMILESCC(C)NC=O.COC1CCC(c2cc(NC3=CC=C4SCC(OC)C4C3)n[nH]2)C1
InChIInChI=1S/C18H25N3O2S.C4H9NO/c1-22-13-5-3-11(7-13)15-9-18(21-20-15)19-12-4-6-17-14(8-12)16(23-2)10-24-17;1-4(2)5-3-6/h4,6,9,11,13-14,16H,3,5,7-8,10H2,1-2H3,(H2,19,20,21);3-4H,1-2H3,(H,5,6)
InChIKeyFUOHEPUXQHVUNS-UHFFFAOYSA-N
MW434.61 g/mol
LogP3.79
Rot. Bonds7

About N-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide

N-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide (PubChem CID 170623405) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is N-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide.

Molecular Properties

Compound NameN-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide
PubChem CID170623405
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC NameN-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide
SMILESCC(C)NC=O.COC1CCC(c2cc(NC3=CC=C4SCC(OC)C4C3)n[nH]2)C1
InChIInChI=1S/C18H25N3O2S.C4H9NO/c1-22-13-5-3-11(7-13)15-9-18(21-20-15)19-12-4-6-17-14(8-12)16(23-2)10-24-17;1-4(2)5-3-6/h4,6,9,11,13-14,16H,3,5,7-8,10H2,1-2H3,(H2,19,20,21);3-4H,1-2H3,(H,5,6)
InChIKeyFUOHEPUXQHVUNS-UHFFFAOYSA-N
XLogP3.79
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

acetylene;ethane;N-[5-(3-methoxycyclopentyl)-1H-pyrazol-3-yl]-3,3-dimethyl-1-oxo-2H-1,2-benzothiazol-5-amine;N-propan-2-ylformamide;prop-1-ene
CID 177150751
[3-(3-propan-2-yl-1H-pyrazol-5-yl)cyclopentyl] formate
CID 177323847
[(1R,3S)-3-[3-([1,3]thiazolo[5,4-c]pyridin-4-ylamino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 171719079
N-[5-[3-(methylamino)cyclopentyl]-1H-pyrazol-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide;N-propan-2-ylformamide
CID 164879553
[(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
5-(3-methoxycyclopentyl)-N-(1-oxo-2,3-dihydro-1-benzothiophen-7-yl)-1H-pyrazol-3-amine
CID 177150497
[(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176714713
[3-[3-[[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176875005
[(1R,3S)-3-[3-[(4-imidazol-1-yl-2-pyridinyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076166
[3-[3-[(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 167293698
[(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
[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874944

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide?
The IUPAC name of N-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide (CID 170623405) is N-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide.
What is the SMILES notation for N-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide?
The canonical SMILES for N-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide is CC(C)NC=O.COC1CCC(c2cc(NC3=CC=C4SCC(OC)C4C3)n[nH]2)C1.
What is the InChIKey of N-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide?
The InChIKey is FUOHEPUXQHVUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.C4H9NO/c1-22-13-5-3-11(7-13)15-9-18(21-20-15)19-12-4-6-17-14(8-12)16(23-2)10-24-17;1-4(2)5-3-6/h4,6,9,11,13-14,16H,3,5,7-8,10H2,1-2H3,(H2,19,20,21);3-4H,1-2H3,(H,5,6).
What are the key properties of N-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide?
N-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide has a molecular weight of 434.61 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2,3,3a,4-tetrahydro-1-benzothiophen-5-yl)-5-(3-methoxycyclopentyl)-1H-pyrazol-3-amine;N-propan-2-ylformamide is sourced from PubChem (CID 170623405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).