N-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide

C17H29N5O3S2 — CID 118946370

IUPACN-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide
SMILESCCc1cc(C(=O)N[C@@H]2CCN(S(=O)(=O)N3CCC(N)CC3)[C@@H](C)C2)ns1
InChIInChI=1S/C17H29N5O3S2/c1-3-15-11-16(20-26-15)17(23)19-14-6-9-22(12(2)10-14)27(24,25)21-7-4-13(18)5-8-21/h11-14H,3-10,18H2,1-2H3,(H,19,23)/t12-,14+/m0/s1
InChIKeyYVXQTLFJOSZECG-GXTWGEPZSA-N
MW415.59 g/mol
LogP0.96
Rot. Bonds5

About N-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide

N-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide (PubChem CID 118946370) has the molecular formula C17H29N5O3S2 and a molecular weight of 415.59 g/mol. Its IUPAC name is N-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide
PubChem CID118946370
Molecular FormulaC17H29N5O3S2
Molecular Weight415.59 g/mol
Exact Mass415.17
IUPAC NameN-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide
SMILESCCc1cc(C(=O)N[C@@H]2CCN(S(=O)(=O)N3CCC(N)CC3)[C@@H](C)C2)ns1
InChIInChI=1S/C17H29N5O3S2/c1-3-15-11-16(20-26-15)17(23)19-14-6-9-22(12(2)10-14)27(24,25)21-7-4-13(18)5-8-21/h11-14H,3-10,18H2,1-2H3,(H,19,23)/t12-,14+/m0/s1
InChIKeyYVXQTLFJOSZECG-GXTWGEPZSA-N
XLogP0.96
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide?
The IUPAC name of N-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide (CID 118946370) is N-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide.
What is the SMILES notation for N-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide?
The canonical SMILES for N-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide is CCc1cc(C(=O)N[C@@H]2CCN(S(=O)(=O)N3CCC(N)CC3)[C@@H](C)C2)ns1.
What is the InChIKey of N-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide?
The InChIKey is YVXQTLFJOSZECG-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H29N5O3S2/c1-3-15-11-16(20-26-15)17(23)19-14-6-9-22(12(2)10-14)27(24,25)21-7-4-13(18)5-8-21/h11-14H,3-10,18H2,1-2H3,(H,19,23)/t12-,14+/m0/s1.
What are the key properties of N-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide?
N-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide has a molecular weight of 415.59 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-1-(4-aminopiperidin-1-yl)sulfonyl-2-methylpiperidin-4-yl]-5-ethyl-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 118946370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).