6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide

C25H26N6O3S — CID 70908552

IUPAC6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc3c(OC4CCNCC4)cc(-c4ccnc(N)n4)cc3s2)cc1
InChIInChI=1S/C25H26N6O3S/c1-33-17-4-2-15(3-5-17)14-29-23(32)24-31-22-20(34-18-6-9-27-10-7-18)12-16(13-21(22)35-24)19-8-11-28-25(26)30-19/h2-5,8,11-13,18,27H,6-7,9-10,14H2,1H3,(H,29,32)(H2,26,28,30)
InChIKeyKVLBQHBZCJIOSO-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.40
Rot. Bonds7

About 6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide

6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide (PubChem CID 70908552) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide
PubChem CID70908552
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc3c(OC4CCNCC4)cc(-c4ccnc(N)n4)cc3s2)cc1
InChIInChI=1S/C25H26N6O3S/c1-33-17-4-2-15(3-5-17)14-29-23(32)24-31-22-20(34-18-6-9-27-10-7-18)12-16(13-21(22)35-24)19-8-11-28-25(26)30-19/h2-5,8,11-13,18,27H,6-7,9-10,14H2,1H3,(H,29,32)(H2,26,28,30)
InChIKeyKVLBQHBZCJIOSO-UHFFFAOYSA-N
XLogP3.40
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-(2-aminopyrimidin-1-ium-4-yl)-N-[(3-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide
CID 143949599
N-benzyl-4-[2-(dimethylamino)-2-oxoethoxy]-6-pyridin-4-yl-1,3-benzothiazole-2-carboxamide
CID 70908825
6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 117077677
3-amino-5-bromo-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 66744013
4-[4-[[(5-methyl-2-piperidin-4-yloxyphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293335
N-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119806005
N-[(4-methoxyphenyl)methyl]-4H-thieno[3,2-b]pyrrole-2-carboxamide
CID 136538782
2-(cyclopropylamino)-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 84573928
6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 52935276
6-(2-aminopyrimidin-4-yl)-2-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]indazole-3-carboxamide
CID 67108153
2-amino-N-[(4-methoxyphenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 39071437
N-[(2-methoxy-4-pyridinyl)methyl]-2-piperidin-4-yloxyacetamide
CID 63875211

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide (CID 70908552) is 6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide is COc1ccc(CNC(=O)c2nc3c(OC4CCNCC4)cc(-c4ccnc(N)n4)cc3s2)cc1.
What is the InChIKey of 6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide?
The InChIKey is KVLBQHBZCJIOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-33-17-4-2-15(3-5-17)14-29-23(32)24-31-22-20(34-18-6-9-27-10-7-18)12-16(13-21(22)35-24)19-8-11-28-25(26)30-19/h2-5,8,11-13,18,27H,6-7,9-10,14H2,1H3,(H,29,32)(H2,26,28,30).
What are the key properties of 6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide?
6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 70908552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).