2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one

C25H21N5O2S2 — CID 137049193

IUPAC2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C25H21N5O2S2/c1-14-16(6-10-26-20(14)22-27-18-9-13-33-21(18)23(31)29-22)25(32)30-11-7-15(8-12-30)24-28-17-4-2-3-5-19(17)34-24/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,27,29,31)
InChIKeyFQHNSWKMBWBCFS-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.98
Rot. Bonds3

About 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049193) has the molecular formula C25H21N5O2S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049193
Molecular FormulaC25H21N5O2S2
Molecular Weight487.61 g/mol
Exact Mass487.11
IUPAC Name2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C25H21N5O2S2/c1-14-16(6-10-26-20(14)22-27-18-9-13-33-21(18)23(31)29-22)25(32)30-11-7-15(8-12-30)24-28-17-4-2-3-5-19(17)34-24/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,27,29,31)
InChIKeyFQHNSWKMBWBCFS-UHFFFAOYSA-N
XLogP4.98
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049193) is 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FQHNSWKMBWBCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2S2/c1-14-16(6-10-26-20(14)22-27-18-9-13-33-21(18)23(31)29-22)25(32)30-11-7-15(8-12-30)24-28-17-4-2-3-5-19(17)34-24/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,27,29,31).
What are the key properties of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 487.61 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).