(1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride

C14H26Cl2N4O2S — CID 163334584

IUPAC(1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride
SMILESCO[C@H]1C[C@@H](C(=O)NCCCc2csc(N)n2)CC[C@@H]1N.Cl.Cl
InChIInChI=1S/C14H24N4O2S.2ClH/c1-20-12-7-9(4-5-11(12)15)13(19)17-6-2-3-10-8-21-14(16)18-10;;/h8-9,11-12H,2-7,15H2,1H3,(H2,16,18)(H,17,19);2*1H/t9-,11-,12-;;/m0../s1
InChIKeyQOROFKZFRHKWMS-UVEFGIHYSA-N
MW385.36 g/mol
LogP1.76
Rot. Bonds6

About (1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride

(1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride (PubChem CID 163334584) has the molecular formula C14H26Cl2N4O2S and a molecular weight of 385.36 g/mol. Its IUPAC name is (1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride
PubChem CID163334584
Molecular FormulaC14H26Cl2N4O2S
Molecular Weight385.36 g/mol
Exact Mass384.12
IUPAC Name(1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride
SMILESCO[C@H]1C[C@@H](C(=O)NCCCc2csc(N)n2)CC[C@@H]1N.Cl.Cl
InChIInChI=1S/C14H24N4O2S.2ClH/c1-20-12-7-9(4-5-11(12)15)13(19)17-6-2-3-10-8-21-14(16)18-10;;/h8-9,11-12H,2-7,15H2,1H3,(H2,16,18)(H,17,19);2*1H/t9-,11-,12-;;/m0../s1
InChIKeyQOROFKZFRHKWMS-UVEFGIHYSA-N
XLogP1.76
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,4S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide
CID 135091405
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]oxolane-2-carboxamide
CID 91765036
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-methoxybenzoyl)piperidine-4-carboxamide
CID 131894462
(1S,3R,4R)-4-amino-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-methoxycyclohexane-1-carboxamide
CID 155500969
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 131920666
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 154565961
(1S,3R,4R)-4-amino-N-(3-phenylpropyl)-3-propoxycyclohexane-1-carboxamide
CID 154817706
(3R,5S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
CID 72935972
(2R)-2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methyl-3-methylsulfanylbutanamide;dihydrochloride
CID 163340668
(1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride
CID 155937953
(2S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(methylamino)pentanamide;dihydrochloride
CID 154902774
(3R)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95862437

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of (1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride (CID 163334584) is (1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for (1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for (1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride is CO[C@H]1C[C@@H](C(=O)NCCCc2csc(N)n2)CC[C@@H]1N.Cl.Cl.
What is the InChIKey of (1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is QOROFKZFRHKWMS-UVEFGIHYSA-N. The full InChI is InChI=1S/C14H24N4O2S.2ClH/c1-20-12-7-9(4-5-11(12)15)13(19)17-6-2-3-10-8-21-14(16)18-10;;/h8-9,11-12H,2-7,15H2,1H3,(H2,16,18)(H,17,19);2*1H/t9-,11-,12-;;/m0../s1.
What are the key properties of (1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride?
(1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 385.36 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-4-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-methoxycyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 163334584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).