(2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine

C22H30ClN5OS — CID 149098479

IUPAC(2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine
SMILESNC1CCC2(CC1)C[C@H]2Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1
InChIInChI=1S/C22H30ClN5OS/c23-17-12-25-20(28-19-10-22(19)5-1-15(24)2-6-22)9-16(17)18-13-30-21(27-18)26-11-14-3-7-29-8-4-14/h9,12-15,19H,1-8,10-11,24H2,(H,25,28)(H,26,27)/t15?,19-,22?/m1/s1
InChIKeyQUBNGJDGHPCJFA-JOXBDYEASA-N
MW448.04 g/mol
LogP4.77
Rot. Bonds6

About (2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine

(2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine (PubChem CID 149098479) has the molecular formula C22H30ClN5OS and a molecular weight of 448.04 g/mol. Its IUPAC name is (2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine.

Molecular Properties

Compound Name(2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine
PubChem CID149098479
Molecular FormulaC22H30ClN5OS
Molecular Weight448.04 g/mol
Exact Mass447.19
IUPAC Name(2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine
SMILESNC1CCC2(CC1)C[C@H]2Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1
InChIInChI=1S/C22H30ClN5OS/c23-17-12-25-20(28-19-10-22(19)5-1-15(24)2-6-22)9-16(17)18-13-30-21(27-18)26-11-14-3-7-29-8-4-14/h9,12-15,19H,1-8,10-11,24H2,(H,25,28)(H,26,27)/t15?,19-,22?/m1/s1
InChIKeyQUBNGJDGHPCJFA-JOXBDYEASA-N
XLogP4.77
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.04
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine?
The IUPAC name of (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) is (2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine.
What is the SMILES notation for (2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine?
The canonical SMILES for (2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine is NC1CCC2(CC1)C[C@H]2Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1.
What is the InChIKey of (2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine?
The InChIKey is QUBNGJDGHPCJFA-JOXBDYEASA-N. The full InChI is InChI=1S/C22H30ClN5OS/c23-17-12-25-20(28-19-10-22(19)5-1-15(24)2-6-22)9-16(17)18-13-30-21(27-18)26-11-14-3-7-29-8-4-14/h9,12-15,19H,1-8,10-11,24H2,(H,25,28)(H,26,27)/t15?,19-,22?/m1/s1.
What are the key properties of (2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine?
(2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine has a molecular weight of 448.04 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]spiro[2.5]octane-2,6-diamine is sourced from PubChem (CID 149098479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).