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

C24H30N6O2S2 — CID 55575653

IUPACN-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
SMILESO=C(NC1CCN(C2CC2)CC1)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C24H30N6O2S2/c31-22-21-18(19-2-1-13-33-19)15-34-23(21)27-20(26-22)14-28-9-11-30(12-10-28)24(32)25-16-5-7-29(8-6-16)17-3-4-17/h1-2,13,15-17H,3-12,14H2,(H,25,32)(H,26,27,31)
InChIKeyDFRFUHMKYKWATE-UHFFFAOYSA-N
MW498.68 g/mol
LogP3.17
Rot. Bonds5

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

N-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 55575653) has the molecular formula C24H30N6O2S2 and a molecular weight of 498.68 g/mol. Its IUPAC name is N-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
PubChem CID55575653
Molecular FormulaC24H30N6O2S2
Molecular Weight498.68 g/mol
Exact Mass498.19
IUPAC NameN-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
SMILESO=C(NC1CCN(C2CC2)CC1)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C24H30N6O2S2/c31-22-21-18(19-2-1-13-33-19)15-34-23(21)27-20(26-22)14-28-9-11-30(12-10-28)24(32)25-16-5-7-29(8-6-16)17-3-4-17/h1-2,13,15-17H,3-12,14H2,(H,25,32)(H,26,27,31)
InChIKeyDFRFUHMKYKWATE-UHFFFAOYSA-N
XLogP3.17
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.68
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide (CID 55575653) is N-(1-cyclopropylpiperidin-4-yl)-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-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide is O=C(NC1CCN(C2CC2)CC1)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1.
What is the InChIKey of N-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is DFRFUHMKYKWATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2S2/c31-22-21-18(19-2-1-13-33-19)15-34-23(21)27-20(26-22)14-28-9-11-30(12-10-28)24(32)25-16-5-7-29(8-6-16)17-3-4-17/h1-2,13,15-17H,3-12,14H2,(H,25,32)(H,26,27,31).
What are the key properties of N-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide?
N-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 498.68 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylpiperidin-4-yl)-4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 55575653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).