N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide

C25H34N8O2S — CID 10142282

IUPACN-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ncc[nH]4)CC3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C25H34N8O2S/c1-34-21-15-19-20(16-22(21)35-14-13-31-7-3-2-4-8-31)29-18-30-24(19)32-9-11-33(12-10-32)25(36)28-17-23-26-5-6-27-23/h5-6,15-16,18H,2-4,7-14,17H2,1H3,(H,26,27)(H,28,36)
InChIKeyTULLHSGQVKYPOG-UHFFFAOYSA-N
MW510.67 g/mol
LogP2.42
Rot. Bonds8

About N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide

N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide (PubChem CID 10142282) has the molecular formula C25H34N8O2S and a molecular weight of 510.67 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
PubChem CID10142282
Molecular FormulaC25H34N8O2S
Molecular Weight510.67 g/mol
Exact Mass510.25
IUPAC NameN-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ncc[nH]4)CC3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C25H34N8O2S/c1-34-21-15-19-20(16-22(21)35-14-13-31-7-3-2-4-8-31)29-18-30-24(19)32-9-11-33(12-10-32)25(36)28-17-23-26-5-6-27-23/h5-6,15-16,18H,2-4,7-14,17H2,1H3,(H,26,27)(H,28,36)
InChIKeyTULLHSGQVKYPOG-UHFFFAOYSA-N
XLogP2.42
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide (CID 10142282) is N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4ncc[nH]4)CC3)ncnc2cc1OCCN1CCCCC1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
The InChIKey is TULLHSGQVKYPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O2S/c1-34-21-15-19-20(16-22(21)35-14-13-31-7-3-2-4-8-31)29-18-30-24(19)32-9-11-33(12-10-32)25(36)28-17-23-26-5-6-27-23/h5-6,15-16,18H,2-4,7-14,17H2,1H3,(H,26,27)(H,28,36).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide has a molecular weight of 510.67 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 10142282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).