(2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide

C23H37N3O2S2 — CID 58783517

IUPAC(2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide
SMILESCOc1ccc(CNC(=O)[C@H](CSCC2CCCCC2)NCC2CCSCN2)cc1
InChIInChI=1S/C23H37N3O2S2/c1-28-21-9-7-18(8-10-21)13-25-23(27)22(24-14-20-11-12-29-17-26-20)16-30-15-19-5-3-2-4-6-19/h7-10,19-20,22,24,26H,2-6,11-17H2,1H3,(H,25,27)/t20?,22-/m0/s1
InChIKeyCLBJYOFGJBHSOJ-IAXKEJLGSA-N
MW451.70 g/mol
LogP3.64
Rot. Bonds11

About (2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide

(2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide (PubChem CID 58783517) has the molecular formula C23H37N3O2S2 and a molecular weight of 451.70 g/mol. Its IUPAC name is (2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide
PubChem CID58783517
Molecular FormulaC23H37N3O2S2
Molecular Weight451.70 g/mol
Exact Mass451.23
IUPAC Name(2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide
SMILESCOc1ccc(CNC(=O)[C@H](CSCC2CCCCC2)NCC2CCSCN2)cc1
InChIInChI=1S/C23H37N3O2S2/c1-28-21-9-7-18(8-10-21)13-25-23(27)22(24-14-20-11-12-29-17-26-20)16-30-15-19-5-3-2-4-6-19/h7-10,19-20,22,24,26H,2-6,11-17H2,1H3,(H,25,27)/t20?,22-/m0/s1
InChIKeyCLBJYOFGJBHSOJ-IAXKEJLGSA-N
XLogP3.64
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 18173297
tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate
CID 21076685
tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 54205240
(4R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 59084308
2-acetamido-3-(cyclopentylmethylsulfanyl)-N-[(4-methylphenyl)methyl]propanamide
CID 23543157
(4R)-N-[(2R)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 70281441
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[(4-methoxyphenyl)methyl]butanamide
CID 15516889
(4S)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 87822289
(3R)-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]thiolane-3-carboxamide
CID 87824143
N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]-1,3-thiazolidine-2-carboxamide
CID 87823899
1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-2-ylmethyl)urea
CID 117235618
2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 42997740

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide?
The IUPAC name of (2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide (CID 58783517) is (2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide.
What is the SMILES notation for (2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide?
The canonical SMILES for (2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide is COc1ccc(CNC(=O)[C@H](CSCC2CCCCC2)NCC2CCSCN2)cc1.
What is the InChIKey of (2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide?
The InChIKey is CLBJYOFGJBHSOJ-IAXKEJLGSA-N. The full InChI is InChI=1S/C23H37N3O2S2/c1-28-21-9-7-18(8-10-21)13-25-23(27)22(24-14-20-11-12-29-17-26-20)16-30-15-19-5-3-2-4-6-19/h7-10,19-20,22,24,26H,2-6,11-17H2,1H3,(H,25,27)/t20?,22-/m0/s1.
What are the key properties of (2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide?
(2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide has a molecular weight of 451.70 g/mol, XLogP of 3.64, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(cyclohexylmethylsulfanyl)-N-[(4-methoxyphenyl)methyl]-2-(1,3-thiazinan-4-ylmethylamino)propanamide is sourced from PubChem (CID 58783517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).