4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide

C22H27N3OS — CID 119070259

IUPAC4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide
SMILESCSc1ccc(CNC(=O)N2CCN(C3Cc4ccccc4C3)CC2)cc1
InChIInChI=1S/C22H27N3OS/c1-27-21-8-6-17(7-9-21)16-23-22(26)25-12-10-24(11-13-25)20-14-18-4-2-3-5-19(18)15-20/h2-9,20H,10-16H2,1H3,(H,23,26)
InChIKeyJIOGGGOPRBOIGC-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.40
Rot. Bonds4

About 4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide

4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide (PubChem CID 119070259) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide
PubChem CID119070259
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide
SMILESCSc1ccc(CNC(=O)N2CCN(C3Cc4ccccc4C3)CC2)cc1
InChIInChI=1S/C22H27N3OS/c1-27-21-8-6-17(7-9-21)16-23-22(26)25-12-10-24(11-13-25)20-14-18-4-2-3-5-19(18)15-20/h2-9,20H,10-16H2,1H3,(H,23,26)
InChIKeyJIOGGGOPRBOIGC-UHFFFAOYSA-N
XLogP3.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 110874461
2-[[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazine-1-carbonyl]amino]acetic acid
CID 126434125
ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113107632
N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 126446363
N-benzyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 71192982
N-[(4-methylsulfanylphenyl)methyl]indole-1-carboxamide
CID 171536191
N-(1,2-oxazol-3-ylmethyl)-4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazine-1-carboxamide
CID 126436027
6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60580851
4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 27517573
4-(2-ethylphenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107645
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide (CID 119070259) is 4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide is CSc1ccc(CNC(=O)N2CCN(C3Cc4ccccc4C3)CC2)cc1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is JIOGGGOPRBOIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-27-21-8-6-17(7-9-21)16-23-22(26)25-12-10-24(11-13-25)20-14-18-4-2-3-5-19(18)15-20/h2-9,20H,10-16H2,1H3,(H,23,26).
What are the key properties of 4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide?
4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 381.55 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 119070259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).