2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide

C24H47N7O3S — CID 162462818

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C24H47N7O3S/c1-24(2,3)16-11-18(13-19(12-16)35(33,34)31-9-4-5-10-31)28-22-20(21(26)32)14-27-23(29-22)30-8-6-7-17(25)15-30/h16-20,22-23,27-29H,4-15,25H2,1-3H3,(H2,26,32)/t16?,17-,18?,19?,20?,22?,23?/m0/s1
InChIKeyPZBAMBKYNGUBEP-DNBWQTMUSA-N
MW513.75 g/mol
LogP-0.09
Rot. Bonds6

About 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide

2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide (PubChem CID 162462818) has the molecular formula C24H47N7O3S and a molecular weight of 513.75 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
PubChem CID162462818
Molecular FormulaC24H47N7O3S
Molecular Weight513.75 g/mol
Exact Mass513.35
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
SMILESCC(C)(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C24H47N7O3S/c1-24(2,3)16-11-18(13-19(12-16)35(33,34)31-9-4-5-10-31)28-22-20(21(26)32)14-27-23(29-22)30-8-6-7-17(25)15-30/h16-20,22-23,27-29H,4-15,25H2,1-3H3,(H2,26,32)/t16?,17-,18?,19?,20?,22?,23?/m0/s1
InChIKeyPZBAMBKYNGUBEP-DNBWQTMUSA-N
XLogP-0.09
TPSA145.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.75
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide with MolForge

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Related Compounds

2-[(3S)-3-aminopiperidin-1-yl]-4-[[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)cyclohexyl]amino]-1,3-diazinane-5-carboxamide
CID 162462798
2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-cyclohexyl-4-fluorocyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462885
2-[(3S)-3-aminocyclohexyl]-4-[(4-methyl-3-piperidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide
CID 162462847
4-[(6-cyclopropylpiperidin-3-yl)amino]-N-methyl-2-[3-(methylcarbamoyl)pyrrolidin-1-yl]-1,3-diazinane-5-carboxamide
CID 170754085
(3R)-1-cyclopropylsulfonylpiperidin-3-amine
CID 95378411
1-(1-methylpiperidin-4-yl)sulfonylpiperidin-3-amine
CID 115277187
(3R)-3-aminopiperidine-1-sulfonamide
CID 102984338
methyl 1-[(3R)-3-aminopiperidin-1-yl]sulfonylpiperidine-4-carboxylate
CID 102984420
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
3-tert-butyl-5-(methylamino)piperidine-1-carboxylic acid
CID 118024741
methyl 2-(3-aminopiperidin-1-yl)sulfonylpropanoate
CID 61459472
1-(3-aminopiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 61403844

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide (CID 162462818) is 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide is CC(C)(C)C1CC(NC2NC(N3CCC[C@H](N)C3)NCC2C(N)=O)CC(S(=O)(=O)N2CCCC2)C1.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
The InChIKey is PZBAMBKYNGUBEP-DNBWQTMUSA-N. The full InChI is InChI=1S/C24H47N7O3S/c1-24(2,3)16-11-18(13-19(12-16)35(33,34)31-9-4-5-10-31)28-22-20(21(26)32)14-27-23(29-22)30-8-6-7-17(25)15-30/h16-20,22-23,27-29H,4-15,25H2,1-3H3,(H2,26,32)/t16?,17-,18?,19?,20?,22?,23?/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide?
2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide has a molecular weight of 513.75 g/mol, XLogP of -0.09, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-4-[(3-tert-butyl-5-pyrrolidin-1-ylsulfonylcyclohexyl)amino]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162462818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).