1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea

C16H22N4O2S — CID 94021429

IUPAC1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea
SMILESCOc1ncccc1CNC(=O)NC[C@H](c1ccsc1)N(C)C
InChIInChI=1S/C16H22N4O2S/c1-20(2)14(13-6-8-23-11-13)10-19-16(21)18-9-12-5-4-7-17-15(12)22-3/h4-8,11,14H,9-10H2,1-3H3,(H2,18,19,21)/t14-/m1/s1
InChIKeyMELNLVPRPAISGA-CQSZACIVSA-N
MW334.45 g/mol
LogP2.25
Rot. Bonds7

About 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea

1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea (PubChem CID 94021429) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea
PubChem CID94021429
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea
SMILESCOc1ncccc1CNC(=O)NC[C@H](c1ccsc1)N(C)C
InChIInChI=1S/C16H22N4O2S/c1-20(2)14(13-6-8-23-11-13)10-19-16(21)18-9-12-5-4-7-17-15(12)22-3/h4-8,11,14H,9-10H2,1-3H3,(H2,18,19,21)/t14-/m1/s1
InChIKeyMELNLVPRPAISGA-CQSZACIVSA-N
XLogP2.25
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea with MolForge

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Related Compounds

1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2-methoxy-3-pyridinyl)urea
CID 94181212
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 94202119
1-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(pyridin-2-ylmethyl)urea
CID 94027034
1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(4-fluorophenyl)methyl]urea
CID 30606373
1-[(2-methoxy-3-pyridinyl)methyl]-3-(3-methylbutyl)urea
CID 47164188
1-(2,3-dimethoxyphenyl)-3-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30521007
N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(methylamino)propanamide
CID 79196113
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2,6-dimethoxybenzamide
CID 16931120
1-(3,5-dimethoxyphenyl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606334
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111440796
1-[(4-methoxyphenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea
CID 53184866
1-[(4-cyclopropyl-2-methylphenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 166367972

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea (CID 94021429) is 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea is COc1ncccc1CNC(=O)NC[C@H](c1ccsc1)N(C)C.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea?
The InChIKey is MELNLVPRPAISGA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-20(2)14(13-6-8-23-11-13)10-19-16(21)18-9-12-5-4-7-17-15(12)22-3/h4-8,11,14H,9-10H2,1-3H3,(H2,18,19,21)/t14-/m1/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea?
1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea has a molecular weight of 334.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea is sourced from PubChem (CID 94021429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).