N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide

C18H22N4O2S — CID 162631010

IUPACN-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide
SMILESCN1C[C@H]2C[C@@H](N(C)C(=O)c3ccc4sc(N)nc4c3)C[C@H]2CC1=O
InChIInChI=1S/C18H22N4O2S/c1-21-9-12-6-13(5-11(12)8-16(21)23)22(2)17(24)10-3-4-15-14(7-10)20-18(19)25-15/h3-4,7,11-13H,5-6,8-9H2,1-2H3,(H2,19,20)/t11-,12+,13-/m0/s1
InChIKeyKJJPLHJDPGZHKR-XQQFMLRXSA-N
MW358.47 g/mol
LogP2.21
Rot. Bonds2

About N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide

N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide (PubChem CID 162631010) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide
PubChem CID162631010
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide
SMILESCN1C[C@H]2C[C@@H](N(C)C(=O)c3ccc4sc(N)nc4c3)C[C@H]2CC1=O
InChIInChI=1S/C18H22N4O2S/c1-21-9-12-6-13(5-11(12)8-16(21)23)22(2)17(24)10-3-4-15-14(7-10)20-18(19)25-15/h3-4,7,11-13H,5-6,8-9H2,1-2H3,(H2,19,20)/t11-,12+,13-/m0/s1
InChIKeyKJJPLHJDPGZHKR-XQQFMLRXSA-N
XLogP2.21
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide (CID 162631010) is N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide is CN1C[C@H]2C[C@@H](N(C)C(=O)c3ccc4sc(N)nc4c3)C[C@H]2CC1=O.
What is the InChIKey of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide?
The InChIKey is KJJPLHJDPGZHKR-XQQFMLRXSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-21-9-12-6-13(5-11(12)8-16(21)23)22(2)17(24)10-3-4-15-14(7-10)20-18(19)25-15/h3-4,7,11-13H,5-6,8-9H2,1-2H3,(H2,19,20)/t11-,12+,13-/m0/s1.
What are the key properties of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide?
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide has a molecular weight of 358.47 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-2-amino-N-methyl-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 162631010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).