4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline

C27H35N5OS — CID 142977169

IUPAC4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline
SMILESCOc1ccc(SN2CCN(C(C)c3nc(N4CCCCCC4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C27H35N5OS/c1-21(30-17-19-32(20-18-30)34-23-13-11-22(33-2)12-14-23)26-28-25-10-6-5-9-24(25)27(29-26)31-15-7-3-4-8-16-31/h5-6,9-14,21H,3-4,7-8,15-20H2,1-2H3
InChIKeyHRBCVWHJAGVKJE-UHFFFAOYSA-N
MW477.68 g/mol
LogP5.40
Rot. Bonds6

About 4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline

4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline (PubChem CID 142977169) has the molecular formula C27H35N5OS and a molecular weight of 477.68 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline
PubChem CID142977169
Molecular FormulaC27H35N5OS
Molecular Weight477.68 g/mol
Exact Mass477.26
IUPAC Name4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline
SMILESCOc1ccc(SN2CCN(C(C)c3nc(N4CCCCCC4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C27H35N5OS/c1-21(30-17-19-32(20-18-30)34-23-13-11-22(33-2)12-14-23)26-28-25-10-6-5-9-24(25)27(29-26)31-15-7-3-4-8-16-31/h5-6,9-14,21H,3-4,7-8,15-20H2,1-2H3
InChIKeyHRBCVWHJAGVKJE-UHFFFAOYSA-N
XLogP5.40
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.68
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-pyrrolidin-1-ylquinazoline
CID 59993146
N-ethyl-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 142977189
2-[(1R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
CID 59993462
2-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
CID 92753675
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
CID 98046943
[1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-4-yl]methanol
CID 59993435
2-(4-methoxyphenyl)-4-pyrrolidin-1-ylquinazoline
CID 731359
N-(4-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-amine
CID 2095932
[1-[2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-yl]piperidin-2-yl]methanol
CID 91335628
ethane;N-(4-methoxyphenyl)-4-pyrrolidin-1-ylquinazolin-2-amine
CID 143177747
1-(4-piperidin-1-ylquinazolin-2-yl)ethane-1,2-diamine
CID 23086358
4-(azepan-1-yl)-2-methylquinazoline chloride
CID 53351740

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline?
The IUPAC name of 4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline (CID 142977169) is 4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline.
What is the SMILES notation for 4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline?
The canonical SMILES for 4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline is COc1ccc(SN2CCN(C(C)c3nc(N4CCCCCC4)c4ccccc4n3)CC2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline?
The InChIKey is HRBCVWHJAGVKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5OS/c1-21(30-17-19-32(20-18-30)34-23-13-11-22(33-2)12-14-23)26-28-25-10-6-5-9-24(25)27(29-26)31-15-7-3-4-8-16-31/h5-6,9-14,21H,3-4,7-8,15-20H2,1-2H3.
What are the key properties of 4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline?
4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline has a molecular weight of 477.68 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-[1-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]ethyl]quinazoline is sourced from PubChem (CID 142977169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).