N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C29H37N5O5S2 — CID 4012995

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C29H37N5O5S2/c35-27(30-23-9-7-10-24(21-23)41(37,38)33-14-5-1-2-6-15-33)22-40-29-31-26-12-4-3-11-25(26)28(36)34(29)16-8-13-32-17-19-39-20-18-32/h3-4,7,9-12,21H,1-2,5-6,8,13-20,22H2,(H,30,35)
InChIKeyCXKDPEIDELMYIG-UHFFFAOYSA-N
MW599.78 g/mol
LogP3.41
Rot. Bonds10

About N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 4012995) has the molecular formula C29H37N5O5S2 and a molecular weight of 599.78 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID4012995
Molecular FormulaC29H37N5O5S2
Molecular Weight599.78 g/mol
Exact Mass599.22
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C29H37N5O5S2/c35-27(30-23-9-7-10-24(21-23)41(37,38)33-14-5-1-2-6-15-33)22-40-29-31-26-12-4-3-11-25(26)28(36)34(29)16-8-13-32-17-19-39-20-18-32/h3-4,7,9-12,21H,1-2,5-6,8,13-20,22H2,(H,30,35)
InChIKeyCXKDPEIDELMYIG-UHFFFAOYSA-N
XLogP3.41
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.78
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 4012995) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is CXKDPEIDELMYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5S2/c35-27(30-23-9-7-10-24(21-23)41(37,38)33-14-5-1-2-6-15-33)22-40-29-31-26-12-4-3-11-25(26)28(36)34(29)16-8-13-32-17-19-39-20-18-32/h3-4,7,9-12,21H,1-2,5-6,8,13-20,22H2,(H,30,35).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 599.78 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4012995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).