(1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

C25H28N4OS — CID 92711839

IUPAC(1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3nn(C)c4c3CSc3ccc(C)cc3-4)C[C@H]2C)c1
InChIInChI=1S/C25H28N4OS/c1-16-6-5-7-19(12-16)29-11-10-28(14-18(29)3)25(30)23-21-15-31-22-9-8-17(2)13-20(22)24(21)27(4)26-23/h5-9,12-13,18H,10-11,14-15H2,1-4H3/t18-/m1/s1
InChIKeyKDPNCRPCJNWXCE-GOSISDBHSA-N
MW432.59 g/mol
LogP4.66
Rot. Bonds2

About (1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

(1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 92711839) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is (1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID92711839
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name(1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3nn(C)c4c3CSc3ccc(C)cc3-4)C[C@H]2C)c1
InChIInChI=1S/C25H28N4OS/c1-16-6-5-7-19(12-16)29-11-10-28(14-18(29)3)25(30)23-21-15-31-22-9-8-17(2)13-20(22)24(21)27(4)26-23/h5-9,12-13,18H,10-11,14-15H2,1-4H3/t18-/m1/s1
InChIKeyKDPNCRPCJNWXCE-GOSISDBHSA-N
XLogP4.66
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

1-methyl-3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]quinoxalin-2-one
CID 46364973
N-(2-fluorophenyl)-N,1,8-trimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 20964643
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiol-3-yl)methanone
CID 92706027
(8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22434743
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
1,8-dimethyl-N-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 20964655
3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 3796874
2-(4-fluorophenyl)-4-methyl-6-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione
CID 95074830
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 22517112
N-[(4-fluorophenyl)methyl]-1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 20964624

Frequently Asked Questions

What is the IUPAC name of (1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (CID 92711839) is (1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3nn(C)c4c3CSc3ccc(C)cc3-4)C[C@H]2C)c1.
What is the InChIKey of (1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is KDPNCRPCJNWXCE-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-16-6-5-7-19(12-16)29-11-10-28(14-18(29)3)25(30)23-21-15-31-22-9-8-17(2)13-20(22)24(21)27(4)26-23/h5-9,12-13,18H,10-11,14-15H2,1-4H3/t18-/m1/s1.
What are the key properties of (1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
(1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 432.59 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 92711839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).