2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one

C23H20N6O2S2 — CID 126750676

IUPAC2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C23H20N6O2S2/c1-13-16(12-24-29(13)23-26-19(30)15-8-11-32-21(15)27-23)22(31)28-9-6-14(7-10-28)20-25-17-4-2-3-5-18(17)33-20/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,26,27,30)
InChIKeyFPJUJIPZXRMCBV-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.11
Rot. Bonds3

About 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 126750676) has the molecular formula C23H20N6O2S2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID126750676
Molecular FormulaC23H20N6O2S2
Molecular Weight476.59 g/mol
Exact Mass476.11
IUPAC Name2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C23H20N6O2S2/c1-13-16(12-24-29(13)23-26-19(30)15-8-11-32-21(15)27-23)22(31)28-9-6-14(7-10-28)20-25-17-4-2-3-5-18(17)33-20/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,26,27,30)
InChIKeyFPJUJIPZXRMCBV-UHFFFAOYSA-N
XLogP4.11
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 126750676) is 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nc2sccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FPJUJIPZXRMCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S2/c1-13-16(12-24-29(13)23-26-19(30)15-8-11-32-21(15)27-23)22(31)28-9-6-14(7-10-28)20-25-17-4-2-3-5-18(17)33-20/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,26,27,30).
What are the key properties of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 476.59 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126750676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).