methyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate

C24H32N4O4S — CID 118313850

IUPACmethyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1sc(C(C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc1-c1cccnc1
InChIInChI=1S/C24H32N4O4S/c1-16(28(18-7-8-18)23(29)20-15-26-11-12-32-20)22-13-19(17-5-3-9-25-14-17)21(33-22)6-4-10-27-24(30)31-2/h3,5,9,13-14,16,18,20,26H,4,6-8,10-12,15H2,1-2H3,(H,27,30)/t16?,20-/m1/s1
InChIKeyDFNDBTWIXXECEN-OTOKDRCRSA-N
MW472.61 g/mol
LogP3.14
Rot. Bonds9

About methyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate

methyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate (PubChem CID 118313850) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is methyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate
PubChem CID118313850
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Namemethyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1sc(C(C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc1-c1cccnc1
InChIInChI=1S/C24H32N4O4S/c1-16(28(18-7-8-18)23(29)20-15-26-11-12-32-20)22-13-19(17-5-3-9-25-14-17)21(33-22)6-4-10-27-24(30)31-2/h3,5,9,13-14,16,18,20,26H,4,6-8,10-12,15H2,1-2H3,(H,27,30)/t16?,20-/m1/s1
InChIKeyDFNDBTWIXXECEN-OTOKDRCRSA-N
XLogP3.14
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate
CID 90065299
azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate
CID 162126898
methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-6-methoxypyrimidin-2-yl]propyl]carbamate
CID 118313239
methyl N-[3-[6-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-[(3S)-oxolan-3-yl]oxypyrazin-2-yl]propyl]carbamate
CID 118313840
methyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate
CID 73437841
(2R)-N-cyclopropyl-N-[(1R)-1-[5-(2-fluorophenyl)-4-[3-(hydroxyamino)propyl]thiophen-2-yl]ethyl]morpholine-2-carboxamide
CID 90065178
methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(4-methylphenyl)imidazol-1-yl]propyl]carbamate
CID 118313141
methyl N-[3-[2-(4-chlorophenyl)-4-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]imidazol-1-yl]propyl]carbamate
CID 118313147
methyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate
CID 118313716
methyl N-[3-[2-cyclopropyl-5-[1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate
CID 158216437
methyl N-[3-[2-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-5-(3-fluorophenyl)-1,3-thiazol-4-yl]propyl]carbamate
CID 162265587
2-[3-(3-aminopropyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-2-yl]benzoic acid
CID 90065146

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate (CID 118313850) is methyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate is COC(=O)NCCCc1sc(C(C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc1-c1cccnc1.
What is the InChIKey of methyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate?
The InChIKey is DFNDBTWIXXECEN-OTOKDRCRSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-16(28(18-7-8-18)23(29)20-15-26-11-12-32-20)22-13-19(17-5-3-9-25-14-17)21(33-22)6-4-10-27-24(30)31-2/h3,5,9,13-14,16,18,20,26H,4,6-8,10-12,15H2,1-2H3,(H,27,30)/t16?,20-/m1/s1.
What are the key properties of methyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate?
methyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate has a molecular weight of 472.61 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[5-[1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-3-pyridin-3-ylthiophen-2-yl]propyl]carbamate is sourced from PubChem (CID 118313850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).