N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide

C23H31N7O3S — CID 150888376

IUPACN-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3C)s2)ccn1
InChIInChI=1S/C23H31N7O3S/c1-23(2,3)17-13-19(30(4)29-17)27-21(32)28-22-25-14-16(34-22)7-6-15-8-10-24-18(12-15)26-20(31)9-11-33-5/h8,10,12-14H,6-7,9,11H2,1-5H3,(H,24,26,31)(H2,25,27,28,32)
InChIKeyKXMRPGBYOTUQJN-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.97
Rot. Bonds9

About N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide

N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide (PubChem CID 150888376) has the molecular formula C23H31N7O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide
PubChem CID150888376
Molecular FormulaC23H31N7O3S
Molecular Weight485.61 g/mol
Exact Mass485.22
IUPAC NameN-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3C)s2)ccn1
InChIInChI=1S/C23H31N7O3S/c1-23(2,3)17-13-19(30(4)29-17)27-21(32)28-22-25-14-16(34-22)7-6-15-8-10-24-18(12-15)26-20(31)9-11-33-5/h8,10,12-14H,6-7,9,11H2,1-5H3,(H,24,26,31)(H2,25,27,28,32)
InChIKeyKXMRPGBYOTUQJN-UHFFFAOYSA-N
XLogP3.97
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide?
The IUPAC name of N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide (CID 150888376) is N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide.
What is the SMILES notation for N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide?
The canonical SMILES for N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide is COCCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3C)s2)ccn1.
What is the InChIKey of N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide?
The InChIKey is KXMRPGBYOTUQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3S/c1-23(2,3)17-13-19(30(4)29-17)27-21(32)28-22-25-14-16(34-22)7-6-15-8-10-24-18(12-15)26-20(31)9-11-33-5/h8,10,12-14H,6-7,9,11H2,1-5H3,(H,24,26,31)(H2,25,27,28,32).
What are the key properties of N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide?
N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide has a molecular weight of 485.61 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide is sourced from PubChem (CID 150888376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).