N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide

C21H22N6O2S3 — CID 55506664

IUPACN-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1csc(CNC(=O)N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)n1
InChIInChI=1S/C21H22N6O2S3/c1-13-11-31-17(23-13)9-22-21(29)27-6-4-26(5-7-27)10-16-24-19(28)18-14(12-32-20(18)25-16)15-3-2-8-30-15/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,22,29)(H,24,25,28)
InChIKeyROCUBFSJGDJXDB-UHFFFAOYSA-N
MW486.65 g/mol
LogP3.51
Rot. Bonds5

About N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide

N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 55506664) has the molecular formula C21H22N6O2S3 and a molecular weight of 486.65 g/mol. Its IUPAC name is N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
PubChem CID55506664
Molecular FormulaC21H22N6O2S3
Molecular Weight486.65 g/mol
Exact Mass486.10
IUPAC NameN-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1csc(CNC(=O)N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)n1
InChIInChI=1S/C21H22N6O2S3/c1-13-11-31-17(23-13)9-22-21(29)27-6-4-26(5-7-27)10-16-24-19(28)18-14(12-32-20(18)25-16)15-3-2-8-30-15/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,22,29)(H,24,25,28)
InChIKeyROCUBFSJGDJXDB-UHFFFAOYSA-N
XLogP3.51
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide (CID 55506664) is N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide is Cc1csc(CNC(=O)N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)n1.
What is the InChIKey of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is ROCUBFSJGDJXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S3/c1-13-11-31-17(23-13)9-22-21(29)27-6-4-26(5-7-27)10-16-24-19(28)18-14(12-32-20(18)25-16)15-3-2-8-30-15/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,22,29)(H,24,25,28).
What are the key properties of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide?
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 486.65 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 55506664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).