1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone

C25H29N5O3S2 — CID 20635236

IUPAC1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C)c(Sc2cnc(Nc3cc(C)cc(C)n3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C25H29N5O3S2/c1-15-10-17(3)27-22(11-15)28-25-26-14-23(35-25)34-21-13-19(20(33-5)12-16(21)2)24(32)30-8-6-29(7-9-30)18(4)31/h10-14H,6-9H2,1-5H3,(H,26,27,28)
InChIKeyUWSAYPXXZRHDTN-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.67
Rot. Bonds6

About 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone

1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone (PubChem CID 20635236) has the molecular formula C25H29N5O3S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone
PubChem CID20635236
Molecular FormulaC25H29N5O3S2
Molecular Weight511.67 g/mol
Exact Mass511.17
IUPAC Name1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C)c(Sc2cnc(Nc3cc(C)cc(C)n3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C25H29N5O3S2/c1-15-10-17(3)27-22(11-15)28-25-26-14-23(35-25)34-21-13-19(20(33-5)12-16(21)2)24(32)30-8-6-29(7-9-30)18(4)31/h10-14H,6-9H2,1-5H3,(H,26,27,28)
InChIKeyUWSAYPXXZRHDTN-UHFFFAOYSA-N
XLogP4.67
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone (CID 20635236) is 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone is COc1cc(C)c(Sc2cnc(Nc3cc(C)cc(C)n3)s2)cc1C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone?
The InChIKey is UWSAYPXXZRHDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S2/c1-15-10-17(3)27-22(11-15)28-25-26-14-23(35-25)34-21-13-19(20(33-5)12-16(21)2)24(32)30-8-6-29(7-9-30)18(4)31/h10-14H,6-9H2,1-5H3,(H,26,27,28).
What are the key properties of 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone?
1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone has a molecular weight of 511.67 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-methoxy-4-methylbenzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20635236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).