propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

C24H33N5O3S — CID 52935024

IUPACpropan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3ncc(CN4CCNCC4)s3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H33N5O3S/c1-15(2)32-24(31)27-21-11-16(3)29(17(4)30)22-6-5-18(12-20(21)22)23-26-13-19(33-23)14-28-9-7-25-8-10-28/h5-6,12-13,15-16,21,25H,7-11,14H2,1-4H3,(H,27,31)/t16-,21+/m0/s1
InChIKeyVRXZVEOFGDMXBO-HRAATJIYSA-N
MW471.63 g/mol
LogP3.54
Rot. Bonds5

About propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 52935024) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID52935024
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC Namepropan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3ncc(CN4CCNCC4)s3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H33N5O3S/c1-15(2)32-24(31)27-21-11-16(3)29(17(4)30)22-6-5-18(12-20(21)22)23-26-13-19(33-23)14-28-9-7-25-8-10-28/h5-6,12-13,15-16,21,25H,7-11,14H2,1-4H3,(H,27,31)/t16-,21+/m0/s1
InChIKeyVRXZVEOFGDMXBO-HRAATJIYSA-N
XLogP3.54
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 52935024) is propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC(=O)N1c2ccc(-c3ncc(CN4CCNCC4)s3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The InChIKey is VRXZVEOFGDMXBO-HRAATJIYSA-N. The full InChI is InChI=1S/C24H33N5O3S/c1-15(2)32-24(31)27-21-11-16(3)29(17(4)30)22-6-5-18(12-20(21)22)23-26-13-19(33-23)14-28-9-7-25-8-10-28/h5-6,12-13,15-16,21,25H,7-11,14H2,1-4H3,(H,27,31)/t16-,21+/m0/s1.
What are the key properties of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 471.63 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 52935024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).