N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C26H29N5O3S — CID 2081425

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C26H29N5O3S/c1-26(2,3)21-16-22(31(29-21)18-10-6-5-7-11-18)28-23(32)17-35-25-27-20-13-9-8-12-19(20)24(33)30(25)14-15-34-4/h5-13,16H,14-15,17H2,1-4H3,(H,28,32)
InChIKeyBIMFHZLRXQVQIF-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.26
Rot. Bonds8

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2081425) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2081425
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C26H29N5O3S/c1-26(2,3)21-16-22(31(29-21)18-10-6-5-7-11-18)28-23(32)17-35-25-27-20-13-9-8-12-19(20)24(33)30(25)14-15-34-4/h5-13,16H,14-15,17H2,1-4H3,(H,28,32)
InChIKeyBIMFHZLRXQVQIF-UHFFFAOYSA-N
XLogP4.26
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2081425) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is BIMFHZLRXQVQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-26(2,3)21-16-22(31(29-21)18-10-6-5-7-11-18)28-23(32)17-35-25-27-20-13-9-8-12-19(20)24(33)30(25)14-15-34-4/h5-13,16H,14-15,17H2,1-4H3,(H,28,32).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 491.62 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2081425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).