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

C25H27N6O3S+ — CID 143949599

IUPAC6-(2-aminopyrimidin-1-ium-4-yl)-N-[(3-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3c(OC4CCNCC4)cc(-c4cc[nH+]c(N)n4)cc3s2)c1
InChIInChI=1S/C25H26N6O3S/c1-33-18-4-2-3-15(11-18)14-29-23(32)24-31-22-20(34-17-5-8-27-9-6-17)12-16(13-21(22)35-24)19-7-10-28-25(26)30-19/h2-4,7,10-13,17,27H,5-6,8-9,14H2,1H3,(H,29,32)(H2,26,28,30)/p+1
InChIKeyHMDFGRJZFBHPNZ-UHFFFAOYSA-O
MW491.60 g/mol
LogP2.82
Rot. Bonds7

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

6-(2-aminopyrimidin-1-ium-4-yl)-N-[(3-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide (PubChem CID 143949599) has the molecular formula C25H27N6O3S+ and a molecular weight of 491.60 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-1-ium-4-yl)-N-[(3-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name6-(2-aminopyrimidin-1-ium-4-yl)-N-[(3-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide
PubChem CID143949599
Molecular FormulaC25H27N6O3S+
Molecular Weight491.60 g/mol
Exact Mass491.19
IUPAC Name6-(2-aminopyrimidin-1-ium-4-yl)-N-[(3-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3c(OC4CCNCC4)cc(-c4cc[nH+]c(N)n4)cc3s2)c1
InChIInChI=1S/C25H26N6O3S/c1-33-18-4-2-3-15(11-18)14-29-23(32)24-31-22-20(34-17-5-8-27-9-6-17)12-16(13-21(22)35-24)19-7-10-28-25(26)30-19/h2-4,7,10-13,17,27H,5-6,8-9,14H2,1H3,(H,29,32)(H2,26,28,30)/p+1
InChIKeyHMDFGRJZFBHPNZ-UHFFFAOYSA-O
XLogP2.82
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2-aminopyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide
CID 70908552
N-[(3-methoxyphenyl)methyl]-2-piperidin-4-ylacetamide
CID 61028976
N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide
CID 137348114
N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616034
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3S)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 124960829
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 124960830
(2S)-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50944119
6-acetyl-N-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442469
4-amino-2-(dimethylamino)-N-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
CID 116670788
2-cyclopropyl-N-[(3-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 9377696
methyl 3-(3-piperidin-4-yloxyphenyl)propanoate
CID 144899460
N-[(3-methoxyphenyl)methyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119265285

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-1-ium-4-yl)-N-[(3-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 6-(2-aminopyrimidin-1-ium-4-yl)-N-[(3-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide (CID 143949599) is 6-(2-aminopyrimidin-1-ium-4-yl)-N-[(3-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 6-(2-aminopyrimidin-1-ium-4-yl)-N-[(3-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 6-(2-aminopyrimidin-1-ium-4-yl)-N-[(3-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide is COc1cccc(CNC(=O)c2nc3c(OC4CCNCC4)cc(-c4cc[nH+]c(N)n4)cc3s2)c1.
What is the InChIKey of 6-(2-aminopyrimidin-1-ium-4-yl)-N-[(3-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide?
The InChIKey is HMDFGRJZFBHPNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N6O3S/c1-33-18-4-2-3-15(11-18)14-29-23(32)24-31-22-20(34-17-5-8-27-9-6-17)12-16(13-21(22)35-24)19-7-10-28-25(26)30-19/h2-4,7,10-13,17,27H,5-6,8-9,14H2,1H3,(H,29,32)(H2,26,28,30)/p+1.
What are the key properties of 6-(2-aminopyrimidin-1-ium-4-yl)-N-[(3-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide?
6-(2-aminopyrimidin-1-ium-4-yl)-N-[(3-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-1-ium-4-yl)-N-[(3-methoxyphenyl)methyl]-4-piperidin-4-yloxy-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 143949599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).