1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine

C20H28ClN5OS — CID 142457394

IUPAC1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N)(c2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C20H28ClN5OS/c21-16-11-24-18(20(23)5-1-14(22)2-6-20)9-15(16)17-12-28-19(26-17)25-10-13-3-7-27-8-4-13/h9,11-14H,1-8,10,22-23H2,(H,25,26)
InChIKeyDUAPBXVFBBPQTH-UHFFFAOYSA-N
MW422.00 g/mol
LogP3.75
Rot. Bonds5

About 1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine

1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 142457394) has the molecular formula C20H28ClN5OS and a molecular weight of 422.00 g/mol. Its IUPAC name is 1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID142457394
Molecular FormulaC20H28ClN5OS
Molecular Weight422.00 g/mol
Exact Mass421.17
IUPAC Name1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N)(c2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C20H28ClN5OS/c21-16-11-24-18(20(23)5-1-14(22)2-6-20)9-15(16)17-12-28-19(26-17)25-10-13-3-7-27-8-4-13/h9,11-14H,1-8,10,22-23H2,(H,25,26)
InChIKeyDUAPBXVFBBPQTH-UHFFFAOYSA-N
XLogP3.75
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.00
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine
CID 149098479
1-[5-chloro-4-[6-(oxan-3-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 66954884
1-[5-chloro-4-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 146401194
4-[5-chloro-2-[[(2S)-piperidin-2-yl]amino]-4-pyridinyl]-N-(cyclopropylmethyl)-1,3-thiazol-2-amine
CID 166906458
1-[5-chloro-4-(6-fluoro-2-pyridinyl)-2-pyridinyl]cyclohexane-1,4-diamine
CID 66955078
6-(2-amino-5-chloro-4-pyridinyl)-N-(oxan-4-ylmethyl)pyrazin-2-amine
CID 67033343
1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine
CID 123961806
1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 123501926
5-chloro-N-cyclohexyl-4-[2-(oxan-4-ylmethylsulfanyl)-1,3-thiazol-4-yl]pyridin-2-amine
CID 146409044
6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3,5-dichloro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 58127135
1-N-[5-chloro-4-[2-[(4-isocyanooxan-4-yl)methylamino]-1,3-thiazol-4-yl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 172875289
4-N-[5-chloro-4-[6-methyl-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 67641396

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 142457394) is 1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(N)(c2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is DUAPBXVFBBPQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5OS/c21-16-11-24-18(20(23)5-1-14(22)2-6-20)9-15(16)17-12-28-19(26-17)25-10-13-3-7-27-8-4-13/h9,11-14H,1-8,10,22-23H2,(H,25,26).
What are the key properties of 1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 422.00 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 142457394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).