(3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide

C24H25ClN6O2S — CID 155973378

IUPAC(3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide
SMILESCC(C)C(=O)N[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(-c4ccccc4Cl)ncc2CC3)C1
InChIInChI=1S/C24H25ClN6O2S/c1-13(2)22(32)27-15-9-10-31(12-15)24(33)30-23-28-18-8-7-14-11-26-21(29-19(14)20(18)34-23)16-5-3-4-6-17(16)25/h3-6,11,13,15H,7-10,12H2,1-2H3,(H,27,32)(H,28,30,33)/t15-/m1/s1
InChIKeyZYLFIDXHMVREOC-OAHLLOKOSA-N
MW497.02 g/mol
LogP4.40
Rot. Bonds4

About (3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide

(3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide (PubChem CID 155973378) has the molecular formula C24H25ClN6O2S and a molecular weight of 497.02 g/mol. Its IUPAC name is (3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide
PubChem CID155973378
Molecular FormulaC24H25ClN6O2S
Molecular Weight497.02 g/mol
Exact Mass496.14
IUPAC Name(3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide
SMILESCC(C)C(=O)N[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(-c4ccccc4Cl)ncc2CC3)C1
InChIInChI=1S/C24H25ClN6O2S/c1-13(2)22(32)27-15-9-10-31(12-15)24(33)30-23-28-18-8-7-14-11-26-21(29-19(14)20(18)34-23)16-5-3-4-6-17(16)25/h3-6,11,13,15H,7-10,12H2,1-2H3,(H,27,32)(H,28,30,33)/t15-/m1/s1
InChIKeyZYLFIDXHMVREOC-OAHLLOKOSA-N
XLogP4.40
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide (CID 155973378) is (3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide is CC(C)C(=O)N[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(-c4ccccc4Cl)ncc2CC3)C1.
What is the InChIKey of (3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide?
The InChIKey is ZYLFIDXHMVREOC-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25ClN6O2S/c1-13(2)22(32)27-15-9-10-31(12-15)24(33)30-23-28-18-8-7-14-11-26-21(29-19(14)20(18)34-23)16-5-3-4-6-17(16)25/h3-6,11,13,15H,7-10,12H2,1-2H3,(H,27,32)(H,28,30,33)/t15-/m1/s1.
What are the key properties of (3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide?
(3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[8-(2-chlorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-(2-methylpropanoylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155973378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).