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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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).