N-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide

C20H20ClN3O2S — CID 162380258

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide
SMILESCc1ccncc1CN(C(=O)C1CCOCC1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H20ClN3O2S/c1-13-4-7-22-11-15(13)12-24(19(25)14-5-8-26-9-6-14)20-23-17-3-2-16(21)10-18(17)27-20/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3
InChIKeyCGYDFZPWQCQBME-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.61
Rot. Bonds4

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide (PubChem CID 162380258) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide
PubChem CID162380258
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide
SMILESCc1ccncc1CN(C(=O)C1CCOCC1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H20ClN3O2S/c1-13-4-7-22-11-15(13)12-24(19(25)14-5-8-26-9-6-14)20-23-17-3-2-16(21)10-18(17)27-20/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3
InChIKeyCGYDFZPWQCQBME-UHFFFAOYSA-N
XLogP4.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide (CID 162380258) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide is Cc1ccncc1CN(C(=O)C1CCOCC1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide?
The InChIKey is CGYDFZPWQCQBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-13-4-7-22-11-15(13)12-24(19(25)14-5-8-26-9-6-14)20-23-17-3-2-16(21)10-18(17)27-20/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide has a molecular weight of 401.92 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 162380258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).