N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide

C18H29N5O3S2 — CID 118946338

IUPACN-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide
SMILESCCc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)N2CCC(N)CC2)ns1
InChIInChI=1S/C18H29N5O3S2/c1-2-16-11-17(21-27-16)18(24)20-13-9-14-3-4-15(10-13)23(14)28(25,26)22-7-5-12(19)6-8-22/h11-15H,2-10,19H2,1H3,(H,20,24)/t13?,14-,15+
InChIKeyRDWXUDFKRKZJKS-GOOCMWNKSA-N
MW427.60 g/mol
LogP1.10
Rot. Bonds5

About N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide

N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide (PubChem CID 118946338) has the molecular formula C18H29N5O3S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide
PubChem CID118946338
Molecular FormulaC18H29N5O3S2
Molecular Weight427.60 g/mol
Exact Mass427.17
IUPAC NameN-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide
SMILESCCc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)N2CCC(N)CC2)ns1
InChIInChI=1S/C18H29N5O3S2/c1-2-16-11-17(21-27-16)18(24)20-13-9-14-3-4-15(10-13)23(14)28(25,26)22-7-5-12(19)6-8-22/h11-15H,2-10,19H2,1H3,(H,20,24)/t13?,14-,15+
InChIKeyRDWXUDFKRKZJKS-GOOCMWNKSA-N
XLogP1.10
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide?
The IUPAC name of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide (CID 118946338) is N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide.
What is the SMILES notation for N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide?
The canonical SMILES for N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide is CCc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)N2CCC(N)CC2)ns1.
What is the InChIKey of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide?
The InChIKey is RDWXUDFKRKZJKS-GOOCMWNKSA-N. The full InChI is InChI=1S/C18H29N5O3S2/c1-2-16-11-17(21-27-16)18(24)20-13-9-14-3-4-15(10-13)23(14)28(25,26)22-7-5-12(19)6-8-22/h11-15H,2-10,19H2,1H3,(H,20,24)/t13?,14-,15+.
What are the key properties of N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide?
N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide has a molecular weight of 427.60 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-8-(4-aminopiperidin-1-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-5-ethyl-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 118946338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).