N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

C21H25N3O3S — CID 53134361

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2sc(-n3cccc3)nc2C(C)C)cc1OC
InChIInChI=1S/C21H25N3O3S/c1-13(2)18-19(28-21(23-18)24-10-6-7-11-24)20(25)22-14(3)15-8-9-16(26-4)17(12-15)27-5/h6-14H,1-5H3,(H,22,25)
InChIKeyNKSJIGCYOKUMQQ-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.57
Rot. Bonds7

About N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 53134361) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
PubChem CID53134361
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2sc(-n3cccc3)nc2C(C)C)cc1OC
InChIInChI=1S/C21H25N3O3S/c1-13(2)18-19(28-21(23-18)24-10-6-7-11-24)20(25)22-14(3)15-8-9-16(26-4)17(12-15)27-5/h6-14H,1-5H3,(H,22,25)
InChIKeyNKSJIGCYOKUMQQ-UHFFFAOYSA-N
XLogP4.57
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-phenylethyl)-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 53134359
N-[(1S)-1-phenylethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 95092719
N-[(2-methoxyphenyl)methyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 53134343
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 51661976
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55691117
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,6-difluorobenzamide
CID 42563500
6-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-2-carboxamide
CID 84580916
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831
N-(4-ethoxyphenyl)-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 53134325
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 55748601
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
CID 70788095

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (CID 53134361) is N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is COc1ccc(C(C)NC(=O)c2sc(-n3cccc3)nc2C(C)C)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
The InChIKey is NKSJIGCYOKUMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-13(2)18-19(28-21(23-18)24-10-6-7-11-24)20(25)22-14(3)15-8-9-16(26-4)17(12-15)27-5/h6-14H,1-5H3,(H,22,25).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 53134361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).