N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

C28H35N7O3S — CID 169112896

IUPACN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESCCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CN(C)CC(=O)N4C)nc3c2)cnc1N
InChIInChI=1S/C28H35N7O3S/c1-5-17-10-19(12-30-25(17)29)31-26(37)28(38)35-13-16(2)6-8-21(35)18-7-9-23-20(11-18)32-27(39-23)22-14-33(3)15-24(36)34(22)4/h7,9-12,16,21-22H,5-6,8,13-15H2,1-4H3,(H2,29,30)(H,31,37)/t16-,21+,22?/m0/s1
InChIKeyYJEAJOKRLXIXSK-ROJLGYONSA-N
MW549.70 g/mol
LogP3.22
Rot. Bonds4

About N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 169112896) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
PubChem CID169112896
Molecular FormulaC28H35N7O3S
Molecular Weight549.70 g/mol
Exact Mass549.25
IUPAC NameN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
SMILESCCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CN(C)CC(=O)N4C)nc3c2)cnc1N
InChIInChI=1S/C28H35N7O3S/c1-5-17-10-19(12-30-25(17)29)31-26(37)28(38)35-13-16(2)6-8-21(35)18-7-9-23-20(11-18)32-27(39-23)22-14-33(3)15-24(36)34(22)4/h7,9-12,16,21-22H,5-6,8,13-15H2,1-4H3,(H2,29,30)(H,31,37)/t16-,21+,22?/m0/s1
InChIKeyYJEAJOKRLXIXSK-ROJLGYONSA-N
XLogP3.22
TPSA124.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide (CID 169112896) is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CN(C)CC(=O)N4C)nc3c2)cnc1N.
What is the InChIKey of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
The InChIKey is YJEAJOKRLXIXSK-ROJLGYONSA-N. The full InChI is InChI=1S/C28H35N7O3S/c1-5-17-10-19(12-30-25(17)29)31-26(37)28(38)35-13-16(2)6-8-21(35)18-7-9-23-20(11-18)32-27(39-23)22-14-33(3)15-24(36)34(22)4/h7,9-12,16,21-22H,5-6,8,13-15H2,1-4H3,(H2,29,30)(H,31,37)/t16-,21+,22?/m0/s1.
What are the key properties of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide?
N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 549.70 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-(1,4-dimethyl-6-oxopiperazin-2-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 169112896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).