N-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide

C27H34ClN7O2S — CID 10187699

IUPACN-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccc(Cl)nc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C27H34ClN7O2S/c1-36-23-15-21-22(16-24(23)37-14-13-33-7-3-2-4-8-33)31-19-32-26(21)34-9-11-35(12-10-34)27(38)30-18-20-5-6-25(28)29-17-20/h5-6,15-17,19H,2-4,7-14,18H2,1H3,(H,30,38)
InChIKeyWWJOLPCMHNUGPN-UHFFFAOYSA-N
MW556.14 g/mol
LogP3.75
Rot. Bonds8

About N-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide

N-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide (PubChem CID 10187699) has the molecular formula C27H34ClN7O2S and a molecular weight of 556.14 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
PubChem CID10187699
Molecular FormulaC27H34ClN7O2S
Molecular Weight556.14 g/mol
Exact Mass555.22
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccc(Cl)nc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIInChI=1S/C27H34ClN7O2S/c1-36-23-15-21-22(16-24(23)37-14-13-33-7-3-2-4-8-33)31-19-32-26(21)34-9-11-35(12-10-34)27(38)30-18-20-5-6-25(28)29-17-20/h5-6,15-17,19H,2-4,7-14,18H2,1H3,(H,30,38)
InChIKeyWWJOLPCMHNUGPN-UHFFFAOYSA-N
XLogP3.75
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.14
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide (CID 10187699) is N-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4ccc(Cl)nc4)CC3)ncnc2cc1OCCN1CCCCC1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
The InChIKey is WWJOLPCMHNUGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O2S/c1-36-23-15-21-22(16-24(23)37-14-13-33-7-3-2-4-8-33)31-19-32-26(21)34-9-11-35(12-10-34)27(38)30-18-20-5-6-25(28)29-17-20/h5-6,15-17,19H,2-4,7-14,18H2,1H3,(H,30,38).
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide?
N-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide has a molecular weight of 556.14 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 10187699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).