methyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate

C24H26N4O4S — CID 67052259

IUPACmethyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)OCc2ccccc2)csc1-c1cnc(N2CCCCC2)nc1C
InChIInChI=1S/C24H26N4O4S/c1-16-18(13-25-23(26-16)28-11-7-4-8-12-28)21-20(22(29)31-2)19(15-33-21)27-24(30)32-14-17-9-5-3-6-10-17/h3,5-6,9-10,13,15H,4,7-8,11-12,14H2,1-2H3,(H,27,30)
InChIKeyCCQKXBWZOVQNHF-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.04
Rot. Bonds6

About methyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate

methyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate (PubChem CID 67052259) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate
PubChem CID67052259
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Namemethyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)OCc2ccccc2)csc1-c1cnc(N2CCCCC2)nc1C
InChIInChI=1S/C24H26N4O4S/c1-16-18(13-25-23(26-16)28-11-7-4-8-12-28)21-20(22(29)31-2)19(15-33-21)27-24(30)32-14-17-9-5-3-6-10-17/h3,5-6,9-10,13,15H,4,7-8,11-12,14H2,1-2H3,(H,27,30)
InChIKeyCCQKXBWZOVQNHF-UHFFFAOYSA-N
XLogP5.04
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(methylamino)-4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)thiophene-3-carboxylic acid
CID 143950075
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
benzyl N-[3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enyl]carbamate
CID 169472385
ethyl 2,6-dimethyl-5-(phenylmethoxycarbonylamino)pyridine-3-carboxylate
CID 4860708
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
CID 58191358
4-methyl-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 16653120
methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 101482366
4-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-2-(2-phenylethylamino)-1H-pyrimidin-6-one
CID 135649679
ethyl 2-[(2-piperidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109250266
N-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]but-3-enamide
CID 45197817
2-benzyl-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one
CID 66504378
methyl 4-amino-2-piperidin-1-ylpyrimidine-5-carboxylate;hydrochloride
CID 3078702

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate (CID 67052259) is methyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)OCc2ccccc2)csc1-c1cnc(N2CCCCC2)nc1C.
What is the InChIKey of methyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate?
The InChIKey is CCQKXBWZOVQNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-16-18(13-25-23(26-16)28-11-7-4-8-12-28)21-20(22(29)31-2)19(15-33-21)27-24(30)32-14-17-9-5-3-6-10-17/h3,5-6,9-10,13,15H,4,7-8,11-12,14H2,1-2H3,(H,27,30).
What are the key properties of methyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate?
methyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 67052259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).