1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea

C18H32N4O2S — CID 135214432

IUPAC1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea
SMILESC[C@@H](CC1=CSCC1)NC(=O)NC[C@H](CC1=CNC(O)CC1)N(C)C
InChIInChI=1S/C18H32N4O2S/c1-13(8-15-6-7-25-12-15)21-18(24)20-11-16(22(2)3)9-14-4-5-17(23)19-10-14/h10,12-13,16-17,19,23H,4-9,11H2,1-3H3,(H2,20,21,24)/t13-,16-,17?/m0/s1
InChIKeyADGKUETYKLMLCH-CCBDSKLWSA-N
MW368.55 g/mol
LogP1.99
Rot. Bonds8

About 1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea

1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea (PubChem CID 135214432) has the molecular formula C18H32N4O2S and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea
PubChem CID135214432
Molecular FormulaC18H32N4O2S
Molecular Weight368.55 g/mol
Exact Mass368.22
IUPAC Name1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea
SMILESC[C@@H](CC1=CSCC1)NC(=O)NC[C@H](CC1=CNC(O)CC1)N(C)C
InChIInChI=1S/C18H32N4O2S/c1-13(8-15-6-7-25-12-15)21-18(24)20-11-16(22(2)3)9-14-4-5-17(23)19-10-14/h10,12-13,16-17,19,23H,4-9,11H2,1-3H3,(H2,20,21,24)/t13-,16-,17?/m0/s1
InChIKeyADGKUETYKLMLCH-CCBDSKLWSA-N
XLogP1.99
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea?
The IUPAC name of 1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea (CID 135214432) is 1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea.
What is the SMILES notation for 1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea?
The canonical SMILES for 1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea is C[C@@H](CC1=CSCC1)NC(=O)NC[C@H](CC1=CNC(O)CC1)N(C)C.
What is the InChIKey of 1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea?
The InChIKey is ADGKUETYKLMLCH-CCBDSKLWSA-N. The full InChI is InChI=1S/C18H32N4O2S/c1-13(8-15-6-7-25-12-15)21-18(24)20-11-16(22(2)3)9-14-4-5-17(23)19-10-14/h10,12-13,16-17,19,23H,4-9,11H2,1-3H3,(H2,20,21,24)/t13-,16-,17?/m0/s1.
What are the key properties of 1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea?
1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea has a molecular weight of 368.55 g/mol, XLogP of 1.99, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(2,3-dihydrothiophen-4-yl)propan-2-yl]-3-[(2S)-2-(dimethylamino)-3-(2-hydroxy-1,2,3,4-tetrahydropyridin-5-yl)propyl]urea is sourced from PubChem (CID 135214432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).