[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone

C18H25N5OS — CID 129335831

IUPAC[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
SMILESCc1nscc1C(=O)N1CCC[C@H](Nc2ccc(N(C)C)nc2)CC1
InChIInChI=1S/C18H25N5OS/c1-13-16(12-25-21-13)18(24)23-9-4-5-14(8-10-23)20-15-6-7-17(19-11-15)22(2)3/h6-7,11-12,14,20H,4-5,8-10H2,1-3H3/t14-/m0/s1
InChIKeyJGFHYEDIRZSYKM-AWEZNQCLSA-N
MW359.50 g/mol
LogP3.02
Rot. Bonds4

About [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone

[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone (PubChem CID 129335831) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
PubChem CID129335831
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
SMILESCc1nscc1C(=O)N1CCC[C@H](Nc2ccc(N(C)C)nc2)CC1
InChIInChI=1S/C18H25N5OS/c1-13-16(12-25-21-13)18(24)23-9-4-5-14(8-10-23)20-15-6-7-17(19-11-15)22(2)3/h6-7,11-12,14,20H,4-5,8-10H2,1-3H3/t14-/m0/s1
InChIKeyJGFHYEDIRZSYKM-AWEZNQCLSA-N
XLogP3.02
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone with MolForge

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Related Compounds

[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone
CID 129343902
[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 129339460
(4R)-N-cyclopropyl-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129341635
(4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129330609
[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 129339517
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 129344512
5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 129339812
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
CID 129336174
[4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 129003896
[4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone
CID 129007738
(5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 129343667
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one
CID 129334031

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone?
The IUPAC name of [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone (CID 129335831) is [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone.
What is the SMILES notation for [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone?
The canonical SMILES for [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone is Cc1nscc1C(=O)N1CCC[C@H](Nc2ccc(N(C)C)nc2)CC1.
What is the InChIKey of [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone?
The InChIKey is JGFHYEDIRZSYKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-13-16(12-25-21-13)18(24)23-9-4-5-14(8-10-23)20-15-6-7-17(19-11-15)22(2)3/h6-7,11-12,14,20H,4-5,8-10H2,1-3H3/t14-/m0/s1.
What are the key properties of [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone?
[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone has a molecular weight of 359.50 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone is sourced from PubChem (CID 129335831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).