5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine

C14H21N5S2 — CID 123298397

IUPAC5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine
SMILES[H]/N=C1\CCC(C)N=C(C2CCCC(c3nnc(N)s3)C2)S1
InChIInChI=1S/C14H21N5S2/c1-8-5-6-11(15)20-12(17-8)9-3-2-4-10(7-9)13-18-19-14(16)21-13/h8-10,15H,2-7H2,1H3,(H2,16,19)/b15-11+
InChIKeyNJDWJGVNZOIBSI-RVDMUPIBSA-N
MW323.49 g/mol
LogP3.69
Rot. Bonds2

About 5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine

5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine (PubChem CID 123298397) has the molecular formula C14H21N5S2 and a molecular weight of 323.49 g/mol. Its IUPAC name is 5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine
PubChem CID123298397
Molecular FormulaC14H21N5S2
Molecular Weight323.49 g/mol
Exact Mass323.12
IUPAC Name5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine
SMILES[H]/N=C1\CCC(C)N=C(C2CCCC(c3nnc(N)s3)C2)S1
InChIInChI=1S/C14H21N5S2/c1-8-5-6-11(15)20-12(17-8)9-3-2-4-10(7-9)13-18-19-14(16)21-13/h8-10,15H,2-7H2,1H3,(H2,16,19)/b15-11+
InChIKeyNJDWJGVNZOIBSI-RVDMUPIBSA-N
XLogP3.69
TPSA88.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclopentyl]-1,3,4-thiadiazol-2-amine
CID 144630869
5-[(1S,3S)-3-(2-amino-3-methyl-2H-1,3,4-thiadiazol-5-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine
CID 138481149
5-[3-[5-(5,5,5-trifluoropentan-2-ylideneamino)-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-amine
CID 123883980
5-methyl-2-[3-[5-[1-(oxolan-3-yl)ethylideneamino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-4,5-dihydro-1,3-thiazin-6-imine
CID 123743718
5-[(3S)-oxolan-3-yl]-1,3,4-thiadiazol-2-amine
CID 94191622
5-(3-ethenylcyclopentyl)-1,3,4-thiadiazol-2-amine
CID 123584574
5-(4-iodocyclohexyl)-1,3,4-thiadiazol-2-amine
CID 21454636
5-(4-chlorocyclohexyl)-1,3,4-thiadiazol-2-amine
CID 21447844
N-[5-[(1S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide
CID 144630964
2-[3-(5-amino-1,3,4-thiadiazol-2-yl)cyclopentyl]acetic acid
CID 126600075
N-[5-[3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123932745
5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(diethylamino)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(diethylamino)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-(diethylamino)phenyl]acetate
CID 159205125

Frequently Asked Questions

What is the IUPAC name of 5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine (CID 123298397) is 5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine is [H]/N=C1\CCC(C)N=C(C2CCCC(c3nnc(N)s3)C2)S1.
What is the InChIKey of 5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NJDWJGVNZOIBSI-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H21N5S2/c1-8-5-6-11(15)20-12(17-8)9-3-2-4-10(7-9)13-18-19-14(16)21-13/h8-10,15H,2-7H2,1H3,(H2,16,19)/b15-11+.
What are the key properties of 5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine?
5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 323.49 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(7-imino-4-methyl-5,6-dihydro-4H-1,3-thiazepin-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 123298397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).