N-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide

C23H31F2N5O3S — CID 25007943

IUPACN-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide
SMILESCCCC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCNC2CC2)s1
InChIInChI=1S/C23H31F2N5O3S/c1-4-5-17(27-20(33)18(31)13-10-14(24)12-15(25)11-13)19(32)28-22-30-29-21(34-22)23(2,3)8-9-26-16-6-7-16/h10-12,16-18,26,31H,4-9H2,1-3H3,(H,27,33)(H,28,30,32)
InChIKeyIDDKNUAAICCMQW-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.19
Rot. Bonds12

About N-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide

N-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide (PubChem CID 25007943) has the molecular formula C23H31F2N5O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide.

Molecular Properties

Compound NameN-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide
PubChem CID25007943
Molecular FormulaC23H31F2N5O3S
Molecular Weight495.60 g/mol
Exact Mass495.21
IUPAC NameN-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide
SMILESCCCC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCNC2CC2)s1
InChIInChI=1S/C23H31F2N5O3S/c1-4-5-17(27-20(33)18(31)13-10-14(24)12-15(25)11-13)19(32)28-22-30-29-21(34-22)23(2,3)8-9-26-16-6-7-16/h10-12,16-18,26,31H,4-9H2,1-3H3,(H,27,33)(H,28,30,32)
InChIKeyIDDKNUAAICCMQW-UHFFFAOYSA-N
XLogP3.19
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide?
The IUPAC name of N-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide (CID 25007943) is N-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide.
What is the SMILES notation for N-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide?
The canonical SMILES for N-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide is CCCC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCNC2CC2)s1.
What is the InChIKey of N-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide?
The InChIKey is IDDKNUAAICCMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O3S/c1-4-5-17(27-20(33)18(31)13-10-14(24)12-15(25)11-13)19(32)28-22-30-29-21(34-22)23(2,3)8-9-26-16-6-7-16/h10-12,16-18,26,31H,4-9H2,1-3H3,(H,27,33)(H,28,30,32).
What are the key properties of N-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide?
N-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide has a molecular weight of 495.60 g/mol, XLogP of 3.19, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(cyclopropylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide is sourced from PubChem (CID 25007943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).