N-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide

C25H25N5O2S — CID 4133275

IUPACN-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12
InChIInChI=1S/C25H25N5O2S/c1-2-3-12-26-22(31)15-33-25-29-20-11-7-5-9-18(20)23-28-21(24(32)30(23)25)13-16-14-27-19-10-6-4-8-17(16)19/h4-11,14,21,27H,2-3,12-13,15H2,1H3,(H,26,31)
InChIKeyDGTVPTZNQIKVSR-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.02
Rot. Bonds7

About N-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide

N-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide (PubChem CID 4133275) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
PubChem CID4133275
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12
InChIInChI=1S/C25H25N5O2S/c1-2-3-12-26-22(31)15-33-25-29-20-11-7-5-9-18(20)23-28-21(24(32)30(23)25)13-16-14-27-19-10-6-4-8-17(16)19/h4-11,14,21,27H,2-3,12-13,15H2,1H3,(H,26,31)
InChIKeyDGTVPTZNQIKVSR-UHFFFAOYSA-N
XLogP4.02
TPSA89.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide (CID 4133275) is N-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide is CCCCNC(=O)CSC1=Nc2ccccc2C2=NC(Cc3c[nH]c4ccccc34)C(=O)N12.
What is the InChIKey of N-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide?
The InChIKey is DGTVPTZNQIKVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-2-3-12-26-22(31)15-33-25-29-20-11-7-5-9-18(20)23-28-21(24(32)30(23)25)13-16-14-27-19-10-6-4-8-17(16)19/h4-11,14,21,27H,2-3,12-13,15H2,1H3,(H,26,31).
What are the key properties of N-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide?
N-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide has a molecular weight of 459.58 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(1H-indol-3-ylmethyl)-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 4133275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).