[4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone

C14H21N3OS — CID 81240198

IUPAC[4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone
SMILESCCCNc1ccncc1C(=O)N1CCCSCC1
InChIInChI=1S/C14H21N3OS/c1-2-5-16-13-4-6-15-11-12(13)14(18)17-7-3-9-19-10-8-17/h4,6,11H,2-3,5,7-10H2,1H3,(H,15,16)
InChIKeyCURPBVVDAGAFLV-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.48
Rot. Bonds4

About [4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone

[4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 81240198) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is [4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone
PubChem CID81240198
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name[4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone
SMILESCCCNc1ccncc1C(=O)N1CCCSCC1
InChIInChI=1S/C14H21N3OS/c1-2-5-16-13-4-6-15-11-12(13)14(18)17-7-3-9-19-10-8-17/h4,6,11H,2-3,5,7-10H2,1H3,(H,15,16)
InChIKeyCURPBVVDAGAFLV-UHFFFAOYSA-N
XLogP2.48
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-hydrazinyl-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone
CID 81256301
(4,4-dimethylpiperidin-1-yl)-[4-(propylamino)-3-pyridinyl]methanone
CID 81240564
(4-methylpiperidin-1-yl)-[4-(propylamino)-3-pyridinyl]methanone
CID 81235903
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(propylamino)-3-pyridinyl]methanone
CID 81243093
[4-(hydroxymethyl)piperidin-1-yl]-[4-(propylamino)-3-pyridinyl]methanone
CID 81234775
[4-(ethylamino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 81236663
[2-(propylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 62165925
(3-ethylpiperidin-1-yl)-[4-(propylamino)-3-pyridinyl]methanone
CID 81243378
(4-ethoxypiperidin-1-yl)-[4-(propylamino)-3-pyridinyl]methanone
CID 81238415
(3-hydroxy-3-methylpyrrolidin-1-yl)-[4-(propylamino)-3-pyridinyl]methanone
CID 103358219
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-(propylamino)-3-pyridinyl]methanone
CID 104960482
(2-ethylmorpholin-4-yl)-[4-(propylamino)-3-pyridinyl]methanone
CID 81242863

Frequently Asked Questions

What is the IUPAC name of [4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone (CID 81240198) is [4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone is CCCNc1ccncc1C(=O)N1CCCSCC1.
What is the InChIKey of [4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is CURPBVVDAGAFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-2-5-16-13-4-6-15-11-12(13)14(18)17-7-3-9-19-10-8-17/h4,6,11H,2-3,5,7-10H2,1H3,(H,15,16).
What are the key properties of [4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone?
[4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 279.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propylamino)-3-pyridinyl]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 81240198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).