N-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide

C22H22N6OS — CID 25105793

IUPACN-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCC1CC1)c1cnc(N2CC3=C(C2)CN(c2ncnc4ccccc24)C3)s1
InChIInChI=1S/C22H22N6OS/c29-21(23-7-14-5-6-14)19-8-24-22(30-19)28-11-15-9-27(10-16(15)12-28)20-17-3-1-2-4-18(17)25-13-26-20/h1-4,8,13-14H,5-7,9-12H2,(H,23,29)
InChIKeyDPODXTZFCPTQBQ-UHFFFAOYSA-N
MW418.53 g/mol
LogP2.86
Rot. Bonds5

About N-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide

N-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide (PubChem CID 25105793) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide
PubChem CID25105793
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC NameN-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCC1CC1)c1cnc(N2CC3=C(C2)CN(c2ncnc4ccccc24)C3)s1
InChIInChI=1S/C22H22N6OS/c29-21(23-7-14-5-6-14)19-8-24-22(30-19)28-11-15-9-27(10-16(15)12-28)20-17-3-1-2-4-18(17)25-13-26-20/h1-4,8,13-14H,5-7,9-12H2,(H,23,29)
InChIKeyDPODXTZFCPTQBQ-UHFFFAOYSA-N
XLogP2.86
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide (CID 25105793) is N-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide is O=C(NCC1CC1)c1cnc(N2CC3=C(C2)CN(c2ncnc4ccccc24)C3)s1.
What is the InChIKey of N-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is DPODXTZFCPTQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c29-21(23-7-14-5-6-14)19-8-24-22(30-19)28-11-15-9-27(10-16(15)12-28)20-17-3-1-2-4-18(17)25-13-26-20/h1-4,8,13-14H,5-7,9-12H2,(H,23,29).
What are the key properties of N-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide?
N-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(2-quinazolin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25105793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).