4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride

C18H35Cl2N3O2S — CID 120941831

IUPAC4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1(C(=O)NCC2(N3CCSCC3)CCCCC2)CCOCC1
InChIInChI=1S/C18H33N3O2S.2ClH/c19-14-17(6-10-23-11-7-17)16(22)20-15-18(4-2-1-3-5-18)21-8-12-24-13-9-21;;/h1-15,19H2,(H,20,22);2*1H
InChIKeyKIFFVNYACDFKOO-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.45
Rot. Bonds5

About 4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride

4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride (PubChem CID 120941831) has the molecular formula C18H35Cl2N3O2S and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride
PubChem CID120941831
Molecular FormulaC18H35Cl2N3O2S
Molecular Weight428.47 g/mol
Exact Mass427.18
IUPAC Name4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCC1(C(=O)NCC2(N3CCSCC3)CCCCC2)CCOCC1
InChIInChI=1S/C18H33N3O2S.2ClH/c19-14-17(6-10-23-11-7-17)16(22)20-15-18(4-2-1-3-5-18)21-8-12-24-13-9-21;;/h1-15,19H2,(H,20,22);2*1H
InChIKeyKIFFVNYACDFKOO-UHFFFAOYSA-N
XLogP2.45
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide
CID 120941832
4-(aminomethyl)-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]oxane-4-carboxamide
CID 120941156
1-amino-N-[(4-piperidin-1-yloxan-4-yl)methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119886673
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]oxane-4-carboxamide
CID 113310160
1-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119862780
4-(aminomethyl)-N-(thian-4-ylmethyl)oxane-4-carboxamide;hydrochloride
CID 120928615
(1R)-2,2-dichloro-1-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]cyclopropane-1-carboxamide
CID 99807217
4-(aminomethyl)-N-(2-piperidin-1-ylethyl)oxane-4-carboxamide;dihydrochloride
CID 120938295
(2S)-2-amino-4-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]pentanamide
CID 119887110
2-(methylamino)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]acetamide
CID 120704509
(1-thiomorpholin-4-ylcyclododecyl)methanamine
CID 29050308
4-methoxy-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperidine-4-carboxamide;dihydrochloride
CID 119856169

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride (CID 120941831) is 4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride is Cl.Cl.NCC1(C(=O)NCC2(N3CCSCC3)CCCCC2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride?
The InChIKey is KIFFVNYACDFKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2S.2ClH/c19-14-17(6-10-23-11-7-17)16(22)20-15-18(4-2-1-3-5-18)21-8-12-24-13-9-21;;/h1-15,19H2,(H,20,22);2*1H.
What are the key properties of 4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride?
4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride has a molecular weight of 428.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]oxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120941831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).