N-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide

C20H22ClN5O2S — CID 141350277

IUPACN-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide
SMILESCC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(NCC4CC4)c(Cl)c3)s2)n[nH]1
InChIInChI=1S/C20H22ClN5O2S/c1-11(24-12(2)27)17-8-18(26-25-17)19-10-23-20(29-19)28-14-5-6-16(15(21)7-14)22-9-13-3-4-13/h5-8,10-11,13,22H,3-4,9H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyHLINUMBYWZBCLR-UHFFFAOYSA-N
MW431.95 g/mol
LogP5.00
Rot. Bonds8

About N-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide

N-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide (PubChem CID 141350277) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide
PubChem CID141350277
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC NameN-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide
SMILESCC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(NCC4CC4)c(Cl)c3)s2)n[nH]1
InChIInChI=1S/C20H22ClN5O2S/c1-11(24-12(2)27)17-8-18(26-25-17)19-10-23-20(29-19)28-14-5-6-16(15(21)7-14)22-9-13-3-4-13/h5-8,10-11,13,22H,3-4,9H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyHLINUMBYWZBCLR-UHFFFAOYSA-N
XLogP5.00
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide?
The IUPAC name of N-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide (CID 141350277) is N-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide is CC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(NCC4CC4)c(Cl)c3)s2)n[nH]1.
What is the InChIKey of N-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide?
The InChIKey is HLINUMBYWZBCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-11(24-12(2)27)17-8-18(26-25-17)19-10-23-20(29-19)28-14-5-6-16(15(21)7-14)22-9-13-3-4-13/h5-8,10-11,13,22H,3-4,9H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide?
N-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide has a molecular weight of 431.95 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide is sourced from PubChem (CID 141350277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).