N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine

C26H32N4S — CID 177150580

IUPACN-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine
SMILESCCNc1ccc(CC2CCC(c3[nH]nc(Nc4ccc5c(c4)CSC5)c3C)C2)cc1
InChIInChI=1S/C26H32N4S/c1-3-27-23-9-5-18(6-10-23)12-19-4-7-20(13-19)25-17(2)26(30-29-25)28-24-11-8-21-15-31-16-22(21)14-24/h5-6,8-11,14,19-20,27H,3-4,7,12-13,15-16H2,1-2H3,(H2,28,29,30)
InChIKeyHAKDBULBKRXVSG-UHFFFAOYSA-N
MW432.64 g/mol
LogP6.77
Rot. Bonds7

About N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine

N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine (PubChem CID 177150580) has the molecular formula C26H32N4S and a molecular weight of 432.64 g/mol. Its IUPAC name is N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine
PubChem CID177150580
Molecular FormulaC26H32N4S
Molecular Weight432.64 g/mol
Exact Mass432.23
IUPAC NameN-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine
SMILESCCNc1ccc(CC2CCC(c3[nH]nc(Nc4ccc5c(c4)CSC5)c3C)C2)cc1
InChIInChI=1S/C26H32N4S/c1-3-27-23-9-5-18(6-10-23)12-19-4-7-20(13-19)25-17(2)26(30-29-25)28-24-11-8-21-15-31-16-22(21)14-24/h5-6,8-11,14,19-20,27H,3-4,7,12-13,15-16H2,1-2H3,(H2,28,29,30)
InChIKeyHAKDBULBKRXVSG-UHFFFAOYSA-N
XLogP6.77
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.64
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-(2-methylpropyl)cyclobutyl]-1H-pyrazol-3-amine
CID 177150500
[(1R,3S)-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methyl-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623927
N,4-diethylaniline
CID 6429431
2-cyclopropyl-6-N-ethyl-5-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 80976188
3-[(4-fluorophenyl)methyl]-N-propylcyclopentan-1-amine
CID 64503574
2-(cyclopropylmethyl)-N-[(4-cyclopropyl-3-methylphenyl)methyl]pyrimidin-5-amine
CID 166384633
N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 58217539
6-chloro-2-cyclopropyl-N-(4-ethylphenyl)-5-methylpyrimidin-4-amine
CID 80970768
4-(ethylamino)-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107415191
2-cyclopropyl-4-N-(4-fluorophenyl)-5-methylpyrimidine-4,6-diamine
CID 80981221
1-methyl-4-[3-[(4-methylsulfanylphenyl)methyl]cyclopentyl]benzene
CID 155216112
2-(2-cyclopropylphenyl)-N-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83193524

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine?
The IUPAC name of N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine (CID 177150580) is N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine.
What is the SMILES notation for N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine?
The canonical SMILES for N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine is CCNc1ccc(CC2CCC(c3[nH]nc(Nc4ccc5c(c4)CSC5)c3C)C2)cc1.
What is the InChIKey of N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine?
The InChIKey is HAKDBULBKRXVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4S/c1-3-27-23-9-5-18(6-10-23)12-19-4-7-20(13-19)25-17(2)26(30-29-25)28-24-11-8-21-15-31-16-22(21)14-24/h5-6,8-11,14,19-20,27H,3-4,7,12-13,15-16H2,1-2H3,(H2,28,29,30).
What are the key properties of N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine?
N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine has a molecular weight of 432.64 g/mol, XLogP of 6.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydro-2-benzothiophen-5-yl)-5-[3-[[4-(ethylamino)phenyl]methyl]cyclopentyl]-4-methyl-1H-pyrazol-3-amine is sourced from PubChem (CID 177150580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).