N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide

C30H35FN4O3S — CID 121336033

IUPACN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
SMILESCCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3Cc4ccc(OCC5CC5)cc4C(F)C3)cc2)s1
InChIInChI=1S/C30H35FN4O3S/c1-4-27(36)34-30-33-19(3)28(39-30)29(37)32-18(2)22-9-7-20(8-10-22)14-35-15-23-11-12-24(38-17-21-5-6-21)13-25(23)26(31)16-35/h7-13,18,21,26H,4-6,14-17H2,1-3H3,(H,32,37)(H,33,34,36)/t18-,26?/m0/s1
InChIKeyIVINKAGZFAWIEM-MDYZWHIJSA-N
MW550.70 g/mol
LogP6.11
Rot. Bonds10

About N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide

N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide (PubChem CID 121336033) has the molecular formula C30H35FN4O3S and a molecular weight of 550.70 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
PubChem CID121336033
Molecular FormulaC30H35FN4O3S
Molecular Weight550.70 g/mol
Exact Mass550.24
IUPAC NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide
SMILESCCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3Cc4ccc(OCC5CC5)cc4C(F)C3)cc2)s1
InChIInChI=1S/C30H35FN4O3S/c1-4-27(36)34-30-33-19(3)28(39-30)29(37)32-18(2)22-9-7-20(8-10-22)14-35-15-23-11-12-24(38-17-21-5-6-21)13-25(23)26(31)16-35/h7-13,18,21,26H,4-6,14-17H2,1-3H3,(H,32,37)(H,33,34,36)/t18-,26?/m0/s1
InChIKeyIVINKAGZFAWIEM-MDYZWHIJSA-N
XLogP6.11
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide (CID 121336033) is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide is CCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3Cc4ccc(OCC5CC5)cc4C(F)C3)cc2)s1.
What is the InChIKey of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is IVINKAGZFAWIEM-MDYZWHIJSA-N. The full InChI is InChI=1S/C30H35FN4O3S/c1-4-27(36)34-30-33-19(3)28(39-30)29(37)32-18(2)22-9-7-20(8-10-22)14-35-15-23-11-12-24(38-17-21-5-6-21)13-25(23)26(31)16-35/h7-13,18,21,26H,4-6,14-17H2,1-3H3,(H,32,37)(H,33,34,36)/t18-,26?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 550.70 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 121336033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).