N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide

C20H21N5OS — CID 126919225

IUPACN-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCC1CN(c2cc3c(nn2)CCCC3)C1)c1nc2ccccc2s1
InChIInChI=1S/C20H21N5OS/c26-19(20-22-16-7-3-4-8-17(16)27-20)21-10-13-11-25(12-13)18-9-14-5-1-2-6-15(14)23-24-18/h3-4,7-9,13H,1-2,5-6,10-12H2,(H,21,26)
InChIKeyNSHAIRZYJRJVDA-UHFFFAOYSA-N
MW379.49 g/mol
LogP2.83
Rot. Bonds4

About N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide

N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 126919225) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide
PubChem CID126919225
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC NameN-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCC1CN(c2cc3c(nn2)CCCC3)C1)c1nc2ccccc2s1
InChIInChI=1S/C20H21N5OS/c26-19(20-22-16-7-3-4-8-17(16)27-20)21-10-13-11-25(12-13)18-9-14-5-1-2-6-15(14)23-24-18/h3-4,7-9,13H,1-2,5-6,10-12H2,(H,21,26)
InChIKeyNSHAIRZYJRJVDA-UHFFFAOYSA-N
XLogP2.83
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide (CID 126919225) is N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide is O=C(NCC1CN(c2cc3c(nn2)CCCC3)C1)c1nc2ccccc2s1.
What is the InChIKey of N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is NSHAIRZYJRJVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c26-19(20-22-16-7-3-4-8-17(16)27-20)21-10-13-11-25(12-13)18-9-14-5-1-2-6-15(14)23-24-18/h3-4,7-9,13H,1-2,5-6,10-12H2,(H,21,26).
What are the key properties of N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide?
N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 126919225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).