propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate

C27H30N8O3S — CID 144895112

IUPACpropan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1ccc(NC2CCN(C(=O)OC(C)C)CC2)nc1
InChIInChI=1S/C27H30N8O3S/c1-16(2)38-27(37)35-12-10-18(11-13-35)30-22-9-8-19(14-29-22)31-25(36)24-17(3)34-39-26(24)33-23-15-28-20-6-4-5-7-21(20)32-23/h4-9,14-16,18H,10-13H2,1-3H3,(H,29,30)(H,31,36)(H,32,33)
InChIKeyGQNUVPQYMOTPJH-UHFFFAOYSA-N
MW546.66 g/mol
LogP5.21
Rot. Bonds7

About propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate

propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 144895112) has the molecular formula C27H30N8O3S and a molecular weight of 546.66 g/mol. Its IUPAC name is propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID144895112
Molecular FormulaC27H30N8O3S
Molecular Weight546.66 g/mol
Exact Mass546.22
IUPAC Namepropan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1ccc(NC2CCN(C(=O)OC(C)C)CC2)nc1
InChIInChI=1S/C27H30N8O3S/c1-16(2)38-27(37)35-12-10-18(11-13-35)30-22-9-8-19(14-29-22)31-25(36)24-17(3)34-39-26(24)33-23-15-28-20-6-4-5-7-21(20)32-23/h4-9,14-16,18H,10-13H2,1-3H3,(H,29,30)(H,31,36)(H,32,33)
InChIKeyGQNUVPQYMOTPJH-UHFFFAOYSA-N
XLogP5.21
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid
CID 118279033
N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284889
3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 129059832
N-(4-carbamoyl-3-fluorophenyl)-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284895
methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate
CID 118278653
N-[6-(2,4-difluorophenoxy)-3-pyridinyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 90317760
3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284736
N-[3-[[1-(2,2-difluoroethyl)azetidin-3-yl]sulfonylamino]phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118285006
ethyl 4-[[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014186
ethyl 4-[[5-[(2-fluorobenzoyl)amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014181
5-[[5-(1,1-difluoroethyl)pyrazin-2-yl]amino]-3-methyl-N-[6-(1-propan-2-ylpiperidin-4-yl)oxy-3-pyridinyl]-1,2-thiazole-4-carboxamide
CID 123597922
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284929

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate (CID 144895112) is propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate is Cc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1ccc(NC2CCN(C(=O)OC(C)C)CC2)nc1.
What is the InChIKey of propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is GQNUVPQYMOTPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3S/c1-16(2)38-27(37)35-12-10-18(11-13-35)30-22-9-8-19(14-29-22)31-25(36)24-17(3)34-39-26(24)33-23-15-28-20-6-4-5-7-21(20)32-23/h4-9,14-16,18H,10-13H2,1-3H3,(H,29,30)(H,31,36)(H,32,33).
What are the key properties of propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate?
propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 546.66 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 144895112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).