1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid

C27H29N7O3S — CID 72722805

IUPAC1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCCC(C)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C27H29N7O3S/c1-3-28-25(37)33-26-32-21-14-17(13-19(22(21)38-26)20-7-4-5-10-29-20)18-15-30-24(31-16-18)34-11-6-8-27(2,9-12-34)23(35)36/h4-5,7,10,13-16H,3,6,8-9,11-12H2,1-2H3,(H,35,36)(H2,28,32,33,37)
InChIKeyDVHHHIADFLWGRF-UHFFFAOYSA-N
MW531.64 g/mol
LogP5.04
Rot. Bonds6

About 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid

1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid (PubChem CID 72722805) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid
PubChem CID72722805
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC Name1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCCC(C)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C27H29N7O3S/c1-3-28-25(37)33-26-32-21-14-17(13-19(22(21)38-26)20-7-4-5-10-29-20)18-15-30-24(31-16-18)34-11-6-8-27(2,9-12-34)23(35)36/h4-5,7,10,13-16H,3,6,8-9,11-12H2,1-2H3,(H,35,36)(H2,28,32,33,37)
InChIKeyDVHHHIADFLWGRF-UHFFFAOYSA-N
XLogP5.04
TPSA133.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid?
The IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid (CID 72722805) is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid is CCNC(=O)Nc1nc2cc(-c3cnc(N4CCCC(C)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid?
The InChIKey is DVHHHIADFLWGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-3-28-25(37)33-26-32-21-14-17(13-19(22(21)38-26)20-7-4-5-10-29-20)18-15-30-24(31-16-18)34-11-6-8-27(2,9-12-34)23(35)36/h4-5,7,10,13-16H,3,6,8-9,11-12H2,1-2H3,(H,35,36)(H2,28,32,33,37).
What are the key properties of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid?
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid has a molecular weight of 531.64 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid is sourced from PubChem (CID 72722805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).