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

C25H34N4O3S — CID 52932905

IUPACpropan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3csc(CN4CCCCC4)n3)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C
InChIInChI=1S/C25H34N4O3S/c1-16(2)32-25(31)27-21-12-17(3)29(18(4)30)23-9-8-19(13-20(21)23)22-15-33-24(26-22)14-28-10-6-5-7-11-28/h8-9,13,15-17,21H,5-7,10-12,14H2,1-4H3,(H,27,31)/t17-,21+/m1/s1
InChIKeySPCUJOPCPJUTED-UTKZUKDTSA-N
MW470.64 g/mol
LogP5.12
Rot. Bonds5

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

propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 52932905) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID52932905
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Namepropan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3csc(CN4CCCCC4)n3)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C
InChIInChI=1S/C25H34N4O3S/c1-16(2)32-25(31)27-21-12-17(3)29(18(4)30)23-9-8-19(13-20(21)23)22-15-33-24(26-22)14-28-10-6-5-7-11-28/h8-9,13,15-17,21H,5-7,10-12,14H2,1-4H3,(H,27,31)/t17-,21+/m1/s1
InChIKeySPCUJOPCPJUTED-UTKZUKDTSA-N
XLogP5.12
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-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-[(2R,4S)-1-acetyl-2-methyl-6-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 52932905) is propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC(=O)N1c2ccc(-c3csc(CN4CCCCC4)n3)cc2[C@@H](NC(=O)OC(C)C)C[C@H]1C.
What is the InChIKey of propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The InChIKey is SPCUJOPCPJUTED-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-16(2)32-25(31)27-21-12-17(3)29(18(4)30)23-9-8-19(13-20(21)23)22-15-33-24(26-22)14-28-10-6-5-7-11-28/h8-9,13,15-17,21H,5-7,10-12,14H2,1-4H3,(H,27,31)/t17-,21+/m1/s1.
What are the key properties of propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 470.64 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 52932905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).