methyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate

C19H22N4O3S — CID 99873113

IUPACmethyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)[C@H]1CCCN(c2cc(C3CC3)ncn2)C1
InChIInChI=1S/C19H22N4O3S/c1-26-19(25)17-14(6-8-27-17)22-18(24)13-3-2-7-23(10-13)16-9-15(12-4-5-12)20-11-21-16/h6,8-9,11-13H,2-5,7,10H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyJAILSCPDEDMATC-ZDUSSCGKSA-N
MW386.48 g/mol
LogP3.06
Rot. Bonds5

About methyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 99873113) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is methyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate
PubChem CID99873113
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Namemethyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)[C@H]1CCCN(c2cc(C3CC3)ncn2)C1
InChIInChI=1S/C19H22N4O3S/c1-26-19(25)17-14(6-8-27-17)22-18(24)13-3-2-7-23(10-13)16-9-15(12-4-5-12)20-11-21-16/h6,8-9,11-13H,2-5,7,10H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyJAILSCPDEDMATC-ZDUSSCGKSA-N
XLogP3.06
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-(1-(6-(1H-1,2,4-triazol-1-yl)pyrimidin-4-yl)piperidine-3-carboxamido)thiophene-2-carboxylate
CID 72719824
Methyl 3-(6-(piperidin-1-yl)pyrimidine-4-carboxamido)thiophene-2-carboxylate
CID 91628646
methyl 3-[[(1R,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]thiophene-2-carboxylate
CID 110196590
Methyl 3-[[2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 36129120
Methyl 3-[[2-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 67562461
Methyl 6-(cyclopropanecarbonylamino)-4-[(7-fluoro-5-methyl-4-oxothieno[3,2-c]pyridin-3-yl)amino]pyridine-3-carboxylate
CID 171437006
Methyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate
CID 43040117
Ethyl 4,5-dimethyl-2-[2-(6-methylpyrimidin-4-ylthio)acetylamino]thiophene-3-ca rboxylate
CID 1408742
Methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]thiophene-2-carboxylate
CID 2761110
Methyl 3-(1-{6H,7H,8H,9H,10H-azepino[2,1-H]purin-4-YL}piperidine-3-amido)thiophene-2-carboxylate
CID 20912309
Methyl 3-(1-{3-methyl-[1,2]oxazolo[5,4-D]pyrimidin-4-YL}piperidine-3-amido)thiophene-2-carboxylate
CID 20929399
Methyl 3-(1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carboxamido)thiophene-2-carboxylate
CID 76146861

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate (CID 99873113) is methyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)[C@H]1CCCN(c2cc(C3CC3)ncn2)C1.
What is the InChIKey of methyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is JAILSCPDEDMATC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-26-19(25)17-14(6-8-27-17)22-18(24)13-3-2-7-23(10-13)16-9-15(12-4-5-12)20-11-21-16/h6,8-9,11-13H,2-5,7,10H2,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of methyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 386.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S)-1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 99873113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).