N-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide

C22H28ClN7O4S — CID 10256188

IUPACN-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide
SMILESCN1CCc2nc(C(=O)NC(CNC(=O)C(=O)Nc3ccc(Cl)cn3)C(=O)NC(C)(C)C)sc2C1
InChIInChI=1S/C22H28ClN7O4S/c1-22(2,3)29-17(31)14(10-25-18(32)19(33)28-16-6-5-12(23)9-24-16)26-20(34)21-27-13-7-8-30(4)11-15(13)35-21/h5-6,9,14H,7-8,10-11H2,1-4H3,(H,25,32)(H,26,34)(H,29,31)(H,24,28,33)
InChIKeyKFOAUPCXNFSIMO-UHFFFAOYSA-N
MW522.03 g/mol
LogP0.95
Rot. Bonds6

About N-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide

N-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide (PubChem CID 10256188) has the molecular formula C22H28ClN7O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is N-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide.

Molecular Properties

Compound NameN-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide
PubChem CID10256188
Molecular FormulaC22H28ClN7O4S
Molecular Weight522.03 g/mol
Exact Mass521.16
IUPAC NameN-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide
SMILESCN1CCc2nc(C(=O)NC(CNC(=O)C(=O)Nc3ccc(Cl)cn3)C(=O)NC(C)(C)C)sc2C1
InChIInChI=1S/C22H28ClN7O4S/c1-22(2,3)29-17(31)14(10-25-18(32)19(33)28-16-6-5-12(23)9-24-16)26-20(34)21-27-13-7-8-30(4)11-15(13)35-21/h5-6,9,14H,7-8,10-11H2,1-4H3,(H,25,32)(H,26,34)(H,29,31)(H,24,28,33)
InChIKeyKFOAUPCXNFSIMO-UHFFFAOYSA-N
XLogP0.95
TPSA145.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 50.95
H-Bond Donors ≤ 54
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-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide?
The IUPAC name of N-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide (CID 10256188) is N-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide.
What is the SMILES notation for N-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide?
The canonical SMILES for N-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide is CN1CCc2nc(C(=O)NC(CNC(=O)C(=O)Nc3ccc(Cl)cn3)C(=O)NC(C)(C)C)sc2C1.
What is the InChIKey of N-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide?
The InChIKey is KFOAUPCXNFSIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O4S/c1-22(2,3)29-17(31)14(10-25-18(32)19(33)28-16-6-5-12(23)9-24-16)26-20(34)21-27-13-7-8-30(4)11-15(13)35-21/h5-6,9,14H,7-8,10-11H2,1-4H3,(H,25,32)(H,26,34)(H,29,31)(H,24,28,33).
What are the key properties of N-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide?
N-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide has a molecular weight of 522.03 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylamino)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-3-oxopropyl]-N'-(5-chloro-2-pyridinyl)oxamide is sourced from PubChem (CID 10256188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).