4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide

C30H42N4O4S — CID 68625373

IUPAC4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide
SMILESCCCNC(=O)N1CCC(CN(CC)C2CCc3ccc(NC(=O)c4ccc(S(C)(=O)=O)cc4)cc3C2)CC1
InChIInChI=1S/C30H42N4O4S/c1-4-16-31-30(36)34-17-14-22(15-18-34)21-33(5-2)27-11-7-23-6-10-26(19-25(23)20-27)32-29(35)24-8-12-28(13-9-24)39(3,37)38/h6,8-10,12-13,19,22,27H,4-5,7,11,14-18,20-21H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyCJOCNYHAMFBMCW-UHFFFAOYSA-N
MW554.76 g/mol
LogP4.35
Rot. Bonds9

About 4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide

4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide (PubChem CID 68625373) has the molecular formula C30H42N4O4S and a molecular weight of 554.76 g/mol. Its IUPAC name is 4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide
PubChem CID68625373
Molecular FormulaC30H42N4O4S
Molecular Weight554.76 g/mol
Exact Mass554.29
IUPAC Name4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide
SMILESCCCNC(=O)N1CCC(CN(CC)C2CCc3ccc(NC(=O)c4ccc(S(C)(=O)=O)cc4)cc3C2)CC1
InChIInChI=1S/C30H42N4O4S/c1-4-16-31-30(36)34-17-14-22(15-18-34)21-33(5-2)27-11-7-23-6-10-26(19-25(23)20-27)32-29(35)24-8-12-28(13-9-24)39(3,37)38/h6,8-10,12-13,19,22,27H,4-5,7,11,14-18,20-21H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyCJOCNYHAMFBMCW-UHFFFAOYSA-N
XLogP4.35
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.76
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide?
The IUPAC name of 4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide (CID 68625373) is 4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide is CCCNC(=O)N1CCC(CN(CC)C2CCc3ccc(NC(=O)c4ccc(S(C)(=O)=O)cc4)cc3C2)CC1.
What is the InChIKey of 4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide?
The InChIKey is CJOCNYHAMFBMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4S/c1-4-16-31-30(36)34-17-14-22(15-18-34)21-33(5-2)27-11-7-23-6-10-26(19-25(23)20-27)32-29(35)24-8-12-28(13-9-24)39(3,37)38/h6,8-10,12-13,19,22,27H,4-5,7,11,14-18,20-21H2,1-3H3,(H,31,36)(H,32,35).
What are the key properties of 4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide?
4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide has a molecular weight of 554.76 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[7-[(4-methylsulfonylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]-N-propylpiperidine-1-carboxamide is sourced from PubChem (CID 68625373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).